| |
Original Artikel |
Datum |
Titel |
Autoren Max. 6 Autoren |
| 1 |
[GO] |
2025―Okt―09 |
Crystal design and computational profiling of (E)-N’-(1-(3-aminophenyl)ethylidene)isonicotinohydrazide: Insights from DFT and molecular docking with SARS-CoV-2 proteins |
N. Archana, M. Vijayasri, K. Dayanidhi, S. Parthiban |
| 2 |
[GO] |
2025―Sep―28 |
Synthesis, Spectroscopic, Quantum Chemical Investigation and in-silico studies of N'-((1H-indol-3-yl)methylene)-4-methylbenzenesulfonohydrazide as potential SARS-CoV-2 inhibitors |
D. Rajaraman, S. Sonadevi, A. Dhandapani, R. Jaganathan, K. Nagaraj, K. Raja |
| 3 |
[GO] |
2025―Sep―16 |
Three α-aminophosphonate derivatives as potential inhibitors of SARS-CoV-2 main protease: Synthesis, DFT study, ADME-T properties, and molecular dynamics simulations |
Linda Bouarata, Rachida Kerkour, Brahim Khaniche, Ouahiba Moumeni, Farida Touri, Mouna Mehri, Nadjib Chafai |
| 4 |
[GO] |
2025―Jul―20 |
Design, structural characterization, computational techniques, and in-Silico assessment of 6-chloro-2-(3-chloro-1-(3-chloropyridin-2-yl)-1H-pyrazol-5-yl)-8-methyl-4H-benzo[d][1,3]oxazin-4-one offering a promising antagonist of the deadly coronavirus main protease, coupled with pharmacokinetic profiles and drug-like characteristics |
Rekharani D, Vinay Kumar D C, Chethan B S, Deepa Urs M V, Lokanath N K, Naveen S |
| 5 |
[GO] |
2025―Jun―05 |
Novel Pyrimidine-Based Derivatives as Potential SARS-CoV-2 Mpro Inhibitors: Synthesis, Computational Insights, and Conformational Dynamics |
Toktam Afrough, Nazanin Noroozi-Shad, Mohammad Javad Seddighi, Hossein Sabet-Sarvestani, Hossein Eshghi |
| 6 |
[GO] |
2025―Mai―13 |
Targeted synthesis of alkylated coumarin derivatives as SARS-CoV-2 main protease inhibitors: Cascade addition, alkylation, molecular docking, and ADME evaluation |
Lakhder Jaafar, Mokhtar Boualem Lahrech, Amar Djemoui, Mohamed Kacimi El Hassani, Lazhar Bechki, Souli Lahcene, Mohammed Messaoudi, Huda Alsaeedi, Artur M.S. Silva, Jean-Patrick Joly, Ahmed Barhoum |
| 7 |
[GO] |
2025―Apr―17 |
Identification and nanoformulation study of novel 1,2,3-triazole clickamers as potential antivirals against H5N1 and SARS-CoV-2 |
Hany F. Nour, Ahmed Kandeil, Yaseen A.M.M. Elshaier, Nahla Sameh Tolba, Mohamed Gaballah, Ahmed A. El-Rashedy, Tamer El Malah |
| 8 |
[GO] |
2025―Feb―21 |
In-silico studies of 3-tert-butyl-7-[2-phenyl ethenyl]-4H-[1,3,4]thiadiazolo[2,3-c][1,2,4] triazin-4-one as a Potential SARS-CoV-2 Inhibitor: Insights from an experimental and computational approach |
T.N. Lohith, B.H. Gayathri, Mehran Feizi-Dehnayebi, Karthik V．, Shamantha Kumar, K. Divya, M.A. Sridhar, M. Mahendra, Ghodsi Mohammadi Ziarani |
| 9 |
[GO] |
2025―Feb―13 |
Review of the Crystallized Structures of the SARS-CoV-2 papain-like protease |
Qiu Yue, Jiang Hua-Juan, Yang Yu-Shun, Hu Xiao-Qin, Zeng Xue-Wen |
| 10 |
[GO] |
2025―Feb―11 |
Screening and Simulation Study of Efficacious Antiviral Cannabinoid Compounds as Potential Agents Against SARS-CoV-2 |
Mahima Devi, Vivek Kumar Yadav |
| 11 |
[GO] |
2025―Jan―27 |
A highly substituted isoquinolinethione: Synthesis, crystal structure, DFT analysis and molecular docking studies against a series of the SARS-CoV-2 proteins |
Youness El Bakri, Damir A. Safin, Shaaban K. Mohamed, Islam S. Marae, Etify A. Bakhite, Esraa Khamies, Abdelhamid A.E. Soliman, Suzan Abuelhassan, Hatem A. Abuelizz, Rashad Al-Salahi, Joel T. Mague, Chin-Hung Lai |
| 12 |
[GO] |
2025―Jan―23 |
Synthesis, characterization, antioxidant, and molecular docking studies on COVID-19 and breast cancer of novel Cr3+, Mn2+, and VO2+ chelates obtained from novel Schiff base hydrazone ligand |
Ola.A. El-Gammal, Ehab Abdel-Latif, Samir A. Abdel-Latif, H.M. El-Sayed |
| 13 |
[GO] |
2024―Dez―20 |
Molecular interaction between Luteolin-7-O-rutinoside and Receptor Binding Domain of Spike protein of Covid-19 provide novel structural evidence on its application as multitargeted antiviral therapeutics |
V K Priya, K Jayachandran, E. K Radhakrishnan |
| 14 |
[GO] |
2024―Dez―03 |
CREATING CO-CRYSTAL SALTS: Synthesis, Crystal Structure, Hirshfeld Surface Analysis and Quantum Chemical Calculations of Pyrimethamine and their Potential Anti- SARS-Cov-2 Activity |
Rabia Fatima, Saba Farooq, Syed Tarique Moin, M. Iqbal Choudary, Sammer Yousuf |
| 15 |
[GO] |
2024―Nov―29 |
Amifampridine-based Co(III) and Cu(II) Schiff base complexes: Synthesis, characterization, in vitro anticancer activity and the molecular docking simulation with the DNA and SARS-CoV-2 essential proteins |
Farshid Hajibabaei, Sadegh Salehzadeh, Katayoun Derakhshandeh, Robert William Gable |
| 16 |
[GO] |
2024―Nov―18 |
Synthesis, Characterization, DFT Analysis, Pharmacokinetics, and Inhibition of Mpro and RdRp of SARS-CoV-2 by Two Dihydropyrimidines Derivatives |
Samia Mammeri, Rachida Kerkour, Nadjib Chafai, Hassina Harkat, Saleh Chafaa |
| 17 |
[GO] |
2024―Nov―10 |
Synthesis, Characterization, Proteolytic Activity Inhibition, ADMET Prediction, and Molecular Docking Studies of Novel Indole Derivatives as Potential SARS-CoV-2 Protease Inhibitors |
Abdelali Chihab, Nabil El Brahmi, Abdelmoula El Abbouchi, Abdelaziz El Alaoui, Mostapha Bousmina, Elmostafa El Fahime, Saïd El Kazzouli |
| 18 |
[GO] |
2024―Nov―08 |
Novel Steroid and Flavonoid from Litchi chinensis and Their Molecular Docking Against Spro and Mpro of SARS-CoV-2 and ADME Analysis |
Rishi Kumar Shukla, Deepak Painuly, Abha Shukla, Swati Vats |
| 19 |
[GO] |
2024―Okt―31 |
Structure Elucidation and Computational Studies of the Thiazole Derivative Against SARS-CoV-2 Virus: Insights from XRD, DFT, Molecular Docking, and Molecular Dynamics Simulation |
Karthik V, Ravi Singh K, Lohith T N, Leoma B. Mofeli, Sridhar M A, Sadashiva M P |
| 20 |
[GO] |
2024―Okt―22 |
In silico studies of thiazole derivative towards its potential use against SARS-CoV-2: An intuition from an experimental and computational approach |
V. Karthik, K Ravi Singh, T.N. Lohith, B. Mofeli Leoma, M.A. Sridhar, M.P. Sadashiva |
| 21 |
[GO] |
2024―Okt―18 |
Novel cyclohexyl-containing N-salicylidene aniline Schiff bases: Synthesis, characterization, DFT studies, photophysical properties and potency against SARS-CoV-2 proteins |
Elizaveta V. Panova, Damir A. Safin |
| 22 |
[GO] |
2024―Okt―05 |
Flavonoids as potential SARS-CoV-2 main protease inhibitors: In vitro activity evaluation, molecular docking, 3D-QSAR investigation and synthesis |
Shuaiwei Ren, Xiaoru Liu, Yousheng Huang, Caiqing Zhu, Weifeng Zhu, Huanhuan Dong |
| 23 |
[GO] |
2024―Sep―30 |
Crystal structures, NCI-RDG, Hirshfeld surface and energy framework analysis of tetra aryl substitute bispidine and oxaquinuclidine core containing derivatives: A potential COVID-19 drug candidate |
G. Vengatesh, N. Vinushya, G.M. Jayaprakash, Antra Mohini, Priyanshi Mondal, Rajashekar Reddy, Zade Omkar Shriram |
| 24 |
[GO] |
2024―Sep―23 |
N-phenethyl-2-(1H-1,2,3-triazol-1-yl)acetamide derivatives: Synthesis, crystal structure and molecular docking studies against SARS-CoV-2 |
Alberto Cedillo-Cruz, Diana Cecilia Villalobos-López, Abraham Kuri Cruz, María Isabel Aguilar, Nancy Lara-Almazán, Diego Martínez-Otero, Erick Cuevas-Yañez |
| 25 |
[GO] |
2024―Sep―08 |
Synergistic Synthesis and Computational Analysis of Novel Indazole-2-Pyrone Hybrids: Toxicity, Hirshfeld Surface Insights, and Antiviral Potential against HIV-1 and Coronaviruses |
Mohamed El Ghozlani, Yassine Hakmaoui, Abdelatif Rafik, Haydar Mohammad-Salim, Lahcen El Ammari, Mohamed Saadi, Abdellah Zeroual, Asad Syed, Abdallah M. Elgorban, Islem Abid, Jesús Vicente de Julián Ortiz, El Mostapha Rakib |
| 26 |
[GO] |
2024―Aug―27 |
A novel tetrazole-1,8-naphthyridine-amide hybrid: First structurally characterized tetrazolo[1,5-a]-derivative of naphthyridines with a luminescence activity, potency against COVID-19, and anticancer activity |
Suman Adhikari, Sourav Nath, Tanushree Sen, Rameez Raza, Onur Sahin, Bagher Eftekhari-Sis, Ghodrat Mahmoudi, Pranab Borah, Akalesh Kumar Verma, Damir A. Safin |
| 27 |
[GO] |
2024―Jul―23 |
Phenytoin from Antiepileptic to Covid-19: Synthesis, Crystal Structure, DFT, HSA, MEP and Green Biological Study of Phenytoin Derivative as Potential Covid-19 Drug Candidates |
Abderrazzak El Moutaouakil Ala Allah, Musa A. Said, Nadia S. Al-Kaff, Joel T. Mague, Güneş Demirtaş, Youssef Ramli |
| 28 |
[GO] |
2024―Jul―22 |
Modification of ionic liquid and lactoferrin-based small molecules as potential therapeutics against SARS-CoV-2: Molecular docking disclosed the predictable results |
Ahmed M. Senan, Muhammed Tilahun Muhammed, Senem Akkoc, Sadeq K. Alhag, Eman A. Al-Shahari, Laila A. Al-Shuraym |
| 29 |
[GO] |
2024―Jun―25 |
A new Thiadiazole-triazine derivative: structural investigation, DFT studies, ADME-T analysis and SARS-CoV-2 activity by docking simulation |
T.N. Lohith, B.H. Gayathri, Shamantha Kumar, C.M. Shivaprasad, K. Divya, M.A. Sridhar, M. Mahendra |
| 30 |
[GO] |
2024―Jun―19 |
Novel series of hydrazones carrying pyrazole and triazole moiety: Synthesis, structural elucidation, quantum computational studies and antiviral activity against SARS-Cov-2 |
D.V. Geetha, C.L. Sharath, N. Shivakumar, B.N. Lakshminarayana, K.M. Chandini, K. Balakrishna |
| 31 |
[GO] |
2024―Jun―08 |
Investigation on Hirshfeld surface analysis, Molecular Geometry, DFT, MEP, and Molecular Docking analysis on Benzotriazole oxalate against SARS-CoV-2 virus |
S. Manikandan, T. Sundareswaran, K. Jayamoorthy, G. Sasikumar |
| 32 |
[GO] |
2024―Jun―02 |
Synthesis, DFT investigation, ADME-T properties, Molecular docking and Molecular dynamics simulation of New α-aminophosphonate inhibitor targeting Mpro and RdRp enzymes in SARS-CoV-2 |
Rachida kerkour, Ouahiba Moumeni, Nour El houda Rabhi, Mouna Mehri, Abir Boublia, Nadjib Chafai, Saleh Chafaa |
| 33 |
[GO] |
2024―Apr―24 |
Comprehensive Structural and Functional Analysis of Patuletin as a Potent Inhibitor of SARS-CoV-2 Targeting The RNA-Dependent RNA Polymerases |
Ahmed M. Metwaly, Esmail M El-Fakharany, Aisha A. Alsfouk, Ibrahim M. Ibrahim, Ahmad E. Mostafa, Eslam B. Elkaeed, Ibrahim H. Eissa |
| 34 |
[GO] |
2024―Feb―07 |
Use of hybrid molecular simulation techniques for systematic analysis of polyphenols as promising therapeutic agent against SARS-CoV-2 |
Shabbir Muhammad, Shafiq UrRehman, Maimoona Zia, Shamsa Bibi, Muhammad Imran Tousif, Aftab Hussain, Tareg M. Belali, Aijaz Rasool Chaudhry |
| 35 |
[GO] |
2024―Jan―14 |
Synthesis of 5-heptadecyl-4H-1,2,4-triazole incorporated indole moiety: Antiviral (SARS-CoV-2), antimicrobial, and molecular docking studies |
Hayam A. Abd El Salam, Heba M. Abo-Salem, Omnia Kutkat, Mohamed S. Abdel-Aziz, Ahmed Saad Montaser, Eslam Reda El-Sawy |
| 36 |
[GO] |
2024―Jan―12 |
MOLECULAR INTERACTION OF HEPARIN AND PROTEINS - A RELATIONSHIP WITH SARS-CoV-2 |
Thaynara S.V. Ramos, João V.P. Valverde, Tiego J.C. de Oliveira, Romario J. da Silva, Ricardo Stefani, Josmary R. Silva, Nara C. de Souza |
| 37 |
[GO] |
2024―Jan―12 |
Investigation of an aminothiazole-based scaffold as an anti-inflammatory Agent: Potential application in the management of cytokine storm in SARS-CoV-19 |
Majid Ahmad Ganie, Shaghaf Mobin Ansari, Rupali Choudhary, Faheem Fayaz, Gurleen Kour, Vivek Gupta, Zabeer Ahmed, Saleem Javed, Bhahwal Ali Shah |
| 38 |
[GO] |
2023―Dez―10 |
Dual Docking of Some Synthesized Isoxazolidine Derivatives Against Cathepsin L and Main Protease as a Novel Treatment Strategy for COVID-19 |
Haitham Al-Madhagib, Arwa AL-Adhreai |
| 39 |
[GO] |
2023―Nov―02 |
Structural elucidation and in-silico evaluation of 1,2,4-triazole derivative as potent Omicron variant of SARS-CoV-2 spike protein inhibitor with pharmacokinetics ADMET and drug-likeness predictions |
D.C. Vinay Kumar, B.S. Chethan, Shalini V, K.S. Rangappa, N.K. Lokanath |
| 40 |
[GO] |
2023―Okt―06 |
Spectral, Band Gap and DFT Studies of Novel Cobalt (II) Complexes of N(4)-Cyclohexylthiosemicarbazones: Molecular Docking with DNA and SARS-CoV-2 Mpro |
T.M. Kavya, Lakshmi V. Menon, K. K. Mohammed Hashim, E. Manoj |
| 41 |
[GO] |
2023―Okt―05 |
Unexpected efficient one-pot synthesis, DFT calculations, and docking study of new 4-hydroxy-2H-chromen-2-one derivatives predicted to target SARS-CoV-2 spike protein |
Yahya Toubi, Yassin Hakmaoui, Rahhal EL Ajlaoui, Farid Abrigach, Driss Zahri, Smaail Radi, El Mostapha Rakib, Hassane Lgaz, Belkheir Hammouti |
| 42 |
[GO] |
2023―Sep―02 |
Moderate DNA and High SARS-CoV-2 Spike Protein Affinity of Oxidovanadium(IV) Complexes of 2-furoic Acid Hydrazones: In silico and in vitro Approach |
Adnan Zahirović, Burak Tüzün, Selma Hadžalić, Irnesa Osmanković, Sunčica Roca, Sabina Begić, Muhamed Fočak |
| 43 |
[GO] |
2023―Jul―29 |
Biological evaluation of Schiff bases containing dopamine as antibacterial /antifungal and potential Anti COVID-19 agents: Design, synthesis, characterization, molecular docking studies, and ADME properties |
Ayse Ünlü, Ümmühan Özdemir Özmen, Saliha Alyar, Ali Öztürk, Hamit Alyar, Ayla Balaban Gündüzalp |
| 44 |
[GO] |
2023―Mai―18 |
Synthesis, Theoretical Calculations, X-Ray, HS and Energy Framework Analysis, Molecular Docking of Amino Pyrazole Containing Azo Dye and its inhibition activity of Covid-19 main protease |
Aykut Demirçalı, Tufan Topal |
| 45 |
[GO] |
2023―Mai―09 |
Synthesis, structural analysis, DFT and molecular docking studies of N-(6-(((E)-4-methoxybenzylidene)amino)hexyl)-1-(4-methoxyphenyl) methanimine and its hydrate as a possible 2019-nCoV protease inhibitor |
Muzzaffar Ahmad Bhat, Owais Ahmad Wani, Sajad Ahmad Bhat, Raymond John Butcher |
| 46 |
[GO] |
2023―Apr―26 |
Targeting the vital Non-Structural Proteins (NSP12, NSP7, NSP8 and NSP3) from SARS-CoV-2 and Inhibition of RNA Polymerase by Natural Bioactive Compound naringenin as a Promising Drug Candidate against COVID-19 |
Elahe Aleebrahim-Dehkordi, Hamed Ghoshouni, Pooneh Koochaki, Mohsen Esmaili-Dehkordi, Elham Aleebrahim, Fatemeh Chichagi, Ali Jafari, Sara Hanaei, Ehsan Heidari-Soureshjani, Nima Rezaei |
| 47 |
[GO] |
2023―Apr―18 |
Interactions between carbon nanotubes and external structures of SARS-CoV-2 using molecular docking and molecular dynamics |
Júlio Cesar Mendes Lobato, Tiago da Silva Arouche, Jordan Del Nero, Tarciso Andrade Filho, Rosivaldo dos Santos Borges, Antonio Maia de Jesus Chaves Neto |
| 48 |
[GO] |
2023―Apr―07 |
Design, Synthesis, and Computational Studies of Novel Imidazo[1,2-a]pyrimidine Derivatives as Potential Dual Inhibitors of hACE2 and Spike Protein for Blocking SARS-CoV-2 Cell Entry |
Mohamed Azzouzi, Zainab El Ouafi, Omar Azougagh, Walid Daoudi, Hassan Ghazal, Soufian El Barkany, Rfaki Abderrazak, Stéphane Mazières, Abdelmalik El Aatiaoui, Adyl Oussaid |
| 49 |
[GO] |
2023―Mrz―23 |
Synthesis, molecular docking, and binding Gibbs free energy calculation of β-nitrostyrene derivatives: Potential inhibitors of SARS-CoV-2 3CL protease |
Ze-jun Jia, Xiao-Wei Lan, Kui Lu, Xuan Meng, Wen-Jie Jing, Shi-Ru Jia, Kai Zhao, Yu-Jie Dai |
| 50 |
[GO] |
2023―Mrz―15 |
New bi-phosphonate derivative: Synthesis, characterization, antioxidant activity in vitro and via cyclic voltammetry mode and evaluation of its inhibition of SARS-CoV-2 main protease |
Noudjoud Houas, Siham Kitouni, Nadjib Chafai, Samira Ghedjati, Meriem Djenane, Assia Tounsi |
| 51 |
[GO] |
2023―Mrz―02 |
In silico investigation of metalophthalocyanine substituted in carbon nanocones (TM-PhCCNC, TM= Sc2+, Cr2+, Fe2+and Zn2+) as a promising sensor for detecting N2O gas involved in Covid-19 |
İnci SÖĞÜTLÜ, Sattar Arshadi, Evan Abdulkareem Mahmood, Vahideh Abbasi, Saeedeh Kamalinahad, Esmail Vessally |
| 52 |
[GO] |
2023―Mrz―01 |
Studies towards Investigation of Naphthoquinone-based Scaffold with Crystal Structure as Lead for SARS-CoV-19 Management |
Shaghaf Mobin Ansari, Ghazala Khanum, Muneer-Ul-Shafi Bhat, Masood Ahmad Rizvi, Noor U Din Reshi, Majid Ahmad Ganie, Saleem Javed, Bhahwal Ali Shah |
| 53 |
[GO] |
2023―Feb―09 |
EXPLORING THE STRUCTURAL, PHOTOPHYSICAL AND OPTOELECTRONIC PROPERTIES OF A DIARYL HEPTANOID CURCUMIN DERIVATIVE AND IDENTIFICATION AS A SARS-COV-2 INHIBITOR |
Vikaraman P. Archana, Sanja J. Armaković, Stevan Armaković, Ismail Celik, J.B. Bhagyasree, K.V. Dinesh Babu, Mithun Rudrapal, Indira S. Divya, Renjith Raveendran Pillai |
| 54 |
[GO] |
2023―Jan―28 |
Ultrasound assisted Cu-catalyzed Ullmann-Goldberg type coupling-cyclization in a single pot: synthesis and in silico evaluation of 11H-pyrido[2,1-b]quinazolin-11-ones against SARS-CoV-2 RdRp |
Matta Manikanttha, Kolli Deepti, Mandava Bhuvan Tej, Mandava Bhagya Tej, A. Gopi Reddy, Ravikumar Kapavarapu, Deepak Kumar Barange, M.V. Basaveswara Rao, Manojit Pal |
| 55 |
[GO] |
2023―Jan―04 |
New Cu(II), Mn(II) and Mn(III) Schiff base complexes cause noncovalent interactions: X-ray crystallography survey, Hirshfeld surface analysis and molecular simulation investigation against SARS-CoV-2 |
Soraya Sepehrfar, Mehdi Salehi, Sakineh Parvarinezhad, Anita Grześkiewicz, Maciej Kubicki |
| 56 |
[GO] |
2022―Dez―30 |
DFT investigations and molecular docking as potent inhibitors of SARS-CoV-2 main protease of 4-Phenylpyrimidine |
Sibel CELİK |
| 57 |
[GO] |
2022―Nov―25 |
Glycyrrhizin as a promising kryptonite against SARS-CoV-2: Clinical, experimental, and theoretical evidences |
Suvankar Banerjee, Sandip Kumar Baidya, Nilanjan Adhikari, Balaram Ghosh, Tarun Jha |
| 58 |
[GO] |
2022―Nov―21 |
A convenient synthesis, in silico study and crystal structure of novel sulfamidophosphonates: Interaction with SARS-CoV-2 |
Rayenne Redjemia, Malika Berredjem, Ali Dekir, Malika Ibrahim-Ouali, Mohamed Aissaoui, Sofiane Bouacida, Abdeslem Bouzina, Rania Bahadi |
| 59 |
[GO] |
2022―Nov―07 |
Novel ciprofloxacin and norfloxacin-tetrazole hybrids as potential antibacterial and antiviral agents: targeting S. aureus topoisomerase and SARS-CoV-2-MPro |
Jaime Cardoso-Ortiz, Socorro Leyva-Ramos, Kim M. Baines, Cesar Fernando Azael Gómez-Durán, Hiram Hernández-López, Francisco José Palacios-Can, José Antonio Valcarcel-Gamiño, Mario Alberto Leyva-Peralta, Rodrigo Said Razo-Hernández |
| 60 |
[GO] |
2022―Okt―31 |
Syntheses and Structural Characterization of Divalent Metal Complexes (Co, Ni, Pd and Zn) of Sterically Hindered Thiourea Ligand and A Theoretical Insight of their Interaction with SARS-CoV-2 Enzyme |
Awal Noor, Sadaf Qayyum, Zafar Ali, Niaz Muhammad |
| 61 |
[GO] |
2022―Okt―17 |
Investigation of Embelin synthetic hybrids as potential COVID-19 and COX inhibitors: Synthesis, Spectral analysis, DFT calculations and Molecular docking studies |
Basavarajaiah Suliphuldevara Mathada, N. Jeelan Basha, Prashantha Karunakar, Ganga Periyasamy, Sasidhar B. Somappa, Mohammad Javeed, S. Vanishree |
| 62 |
[GO] |
2022―Sep―29 |
Novel α-aminophosphonate derivates synthesis, theoretical calculation, Molecular docking, and in silico prediction of potential inhibition of SARS-CoV-2 |
Rachida kerkour, Nadjib Chafai, Ouahiba Moumeni, Saleh Chafaa |
| 63 |
[GO] |
2022―Aug―23 |
Synthesis, characterization, DFT, antioxidant, antibacterial, pharmacokinetics and inhibition of SARS-CoV-2 main protease of some heterocyclic hydrazones |
Lilia Adjissi, Nadjib Chafai, Khalissa Benbouguerra, Imene Kirouani, Abdelkader Hellal, Houdheifa Layaida, Meriem Elkolli, Chawki Bensouici, Salah Chafaa |
| 64 |
[GO] |
2022―Jul―12 |
Discovery of TCMs and Derivatives Against the Main Protease of SARS-CoV-2 via High Throughput Screening, ADMET Analysis, and Inhibition Assay in Vitro |
Xinyu Qi, Binglin Li, Alejandra B. Omarini, Martin Gand, Xiaoli Zhang, Jiao Wang |
| 65 |
[GO] |
2022―Jul―11 |
New Phosphinic and Phosphonic acids: Synthesis, antidiabetic, anti-Alzheimer, antioxidant activity, DFT study and SARS-CoV-2 inhibition |
Mouna Elkolli, Nadjib Chafai, Salah Chafaa, Imededdine Kadi, Chawki Bensouici, Abdelkader Hellal |
| 66 |
[GO] |
2022―Jul―05 |
Towards Covid-19 TMPRSS2 Enzyme Inhibitors and Antimicrobial Agents: Synthesis, Antimicrobial potency, Molecular Docking, and Drug-Likeness Prediction of Thiadiazole-Triazole Hybrids |
H.R.M. Rashdan, A.H. Abdelmonsef |
| 67 |
[GO] |
2022―Jun―30 |
Experimental spectra, electronic properties (liquid and gaseous phases) and activity against SARS-CoV-2 main protease of Fluphenazine dihydrochloride: DFT and MD simulations |
Jamelah S. Al-Otaibi, Y. Sheena Mary, Y. Shyma Mary, R. Niranjana Devi, Sreejit Soman |
| 68 |
[GO] |
2022―Jun―25 |
Synthesis of new Spiropyrazole derivatives under microwaves irradiation and docking study for inhibition the microbes and COVID-19 |
Ghada S. Masaret |
| 69 |
[GO] |
2022―Jun―09 |
Metal complexes of thiosemicarbazones derived by 2-quinolones with Cu(I), Cu(II) and Ni(II); Identification by NMR, IR, ESI mass spectra and in silico approach as potential tools against SARS-CoV-2 |
Ashraf A Aly, Elham M. Abdallah, Salwa A. Ahmed, Mai M. Rabee, El-Shimaa M.N. Abdelhafez |
| 70 |
[GO] |
2022―Mai―31 |
Structural-property relationship in halogen-bonded Schiff base derivative: Crystal structure, computational and SARS-CoV-2 docking studies |
A.H. Udaya Kumar, K.J. Pampa, Karthik Kumara, M.K. Hema, Nanishankar V. Harohally, N.K. Lokanath |
| 71 |
[GO] |
2022―Mai―28 |
Synthesis, Crystal structure, and a molecular modeling approach to identify effective antiviral hydrazide derivative against the main protease of SARS-CoV-2 |
Shaaban K. Mohamed, Youness El Bakri, Dalia A. Abdul, Sajjad Ahmad, Mustafa R Albayati, Chin-Hung Lai, Joel T. Mague, Mahmoud S. Tolba |
| 72 |
[GO] |
2022―Apr―25 |
Novel indolo [3,2-c]isoquinoline-5-one-6-yl [1,2,4]triazolo [3,4-b] [1,3,4]thiadiazole analogues: Design, synthesis, anticancer activity, docking with SARS-CoV-2 Omicron protease and MESP/TD-DFT approaches. |
Vaijinath A. Verma, Anand R. Saundane, Raju Shamrao, Rajkumar S. Meti, Venkat M. Shinde |
| 73 |
[GO] |
2022―Apr―19 |
Design, synthesis and characterization of novel Ni(II) and Cu(II) complexes as antivirus drug candidates against SARS-CoV-2 and HIV virus |
Mukesh Choudhary |
| 74 |
[GO] |
2022―Apr―12 |
African derived phytocompounds may interfere with SARS-CoV-2 RNA capping machinery via inhibition of 2’-O-ribose methyltransferase: an in silico perspective |
Gideon A. Gyebi, Oludare M. Ogunyemi, Adedotun A. Adefolalu, Alejandro Rodríguez-Martínez, Juan F. López-Pastor, Antonio J. Banegas-Luna, Horacio Pérez-Sánchez, Adegbenro P. Adegunloye, Olalekan B. Ogunro, Saheed O. Afolabi |
| 75 |
[GO] |
2022―Apr―09 |
Exploring the inhibitory potential of Saussurea costus and Saussurea involucrata phytoconstituents against the Spike glycoprotein receptor binding domain of SARS-CoV-2 Delta (B.1.617.2) variant and the main protease (Mpro) as therapeutic candidates, using Molecular docking, DFT, and ADME/Tox studies |
Selma Houchi, Zakia Messasma |
| 76 |
[GO] |
2022―Mrz―28 |
Virtual screening of molecular databases for potential inhibitors of the NSP16/NSP10 methyltransferase from SARS-CoV-2 |
João Pedro Agra Gomes, Larissa de Oliveira Rocha, Cíntia Emi Yanaguibashi Leal, Edilson Beserra de Alencar Filho |
| 77 |
[GO] |
2022―Mrz―23 |
Synthesis, spectroscopic characterization of novel phthalimides derivatives bearing a 1,2,3-triazole unit and examination as potential SARS-CoV-2 inhibitors via in silico studies |
Ayse TAN |
| 78 |
[GO] |
2022―Mrz―20 |
New Bis Hydrazone: Synthesis, X-ray Crystal Structure, DFT Computations, Conformational Study and in silico Study of the Inhibition Activity of SARS-CoV-2 |
Abdelkader Tabbiche, Abdelaziz Bouchama, Nadjib Chafai, Farouk Zaidi, Chaabane Chiter, Messaoud Yahiaoui, Abdellah Abiza |
| 79 |
[GO] |
2022―Mrz―02 |
Synthesis, crystal structure, DFT and molecular docking studies of N-acetyl-2,4-[diaryl-3-azabicyclo[3.3.1]nonan-9-yl]-9-spiro-4′-acetyl-2′-(acetylamino)-4′,9-dihydro-[1′,3′,4′]-thiadiazoles: A potential SARS-nCoV-2 Mpro (COVID-19) inhibitor |
Ramachandran Rajamanickam, Rani Mannangatty, Jayanthi Sampathkumar, Kabilan Senthamaraikannan, Barathi Diravidamani |
| 80 |
[GO] |
2022―Feb―18 |
In silico detection of potential inhibitors from vitamins and their derivatives compounds against SARS-CoV-2 main protease by using Molecular Docking, Molecular Dynamic simulation and ADMET profiling |
Assia Belhassan, Samir Chtita, Hanane Zaki, Marwa Alaqarbeh, Nada Alsakhen, Firas Almohtaseb, Tahar Lakhlifi, Mohammed Bouachrine |
| 81 |
[GO] |
2022―Feb―15 |
Inhibitory effect of compounds extracted from Monochoria hastata (L.) Solms on SARS-CoV-2 main protease: An insight from molecular docking and MD-simulation studies |
Nabajyoti Baildya, Narendra Nath Ghosh, Asoke P. Chattopadhyay, Vivekananda Mandal, Sourav Majumdar, Delwar Ansary, Md Muttakin Sarkar |
| 82 |
[GO] |
2022―Feb―08 |
Protein-protein interaction of RdRp with its co-factor NSP8 and NSP7 to decipher the interface hotspot residues for drug targeting: A comparison between SARS-CoV-2 and SARS-CoV |
Himakshi Sarma, Esther Jamir, G. Narahari Sastry |
| 83 |
[GO] |
2022―Feb―05 |
Synthesis, In silico study (DFT, ADMET) and crystal structures of novel sulfamoyloxy-oxazolidinones: Interaction with SARS-CoV-2 |
Abdeslem Bouzina, Malika Berredjem, Sofiane Bouacida, Khaldoun Bachari, Christelle Marminon, Marc Le Borgne, Zouhair Bouaziz, Yousra Ouafa Bouone |
| 84 |
[GO] |
2022―Jan―28 |
Identification of the SARS-CoV-2 surface therapeutic targets and drugs using molecular modeling methods for inhibition the virus entry |
Sadegh Farhadian, Ehsan Heidari-Soureshjani, Fatemeh Hashemi-Shahraki, Ali Hasanpour-Dehkordi, Vladimir N. Uversky, Majid Shirani, Behzad Shareghi, Mehraban Sadeghi, Esmaeil Pirali, Saeid Hadi-Alijanvand |
| 85 |
[GO] |
2022―Jan―08 |
Synthesis, kinetics, structure-activity relationship and in silico ADME studies of new diazenyl azo-phenol derivatives against urease, SARS-CoV-2 main protease (Mpro) and ribosomal protein S1 (RpsA) of Mycobacterium tuberculosis |
Tehreem Tahir, Rukhsana Tabassum, Qamer Javed, Anser Ali, Muhammad Ashfaq, Mirza Imran Shahzad |
| 86 |
[GO] |
2022―Jan―08 |
Potential of phytocompounds from Brassica oleracea targeting S2-domain of SARS-CoV-2 spike glycoproteins: Structure and molecular insights |
Sandra Jose, Megha Gupta, Urvashi Sharma, Jorge Quintero-Saumeth, Manish Dwivedi |
| 87 |
[GO] |
2021―Dez―31 |
Investigation of Cu metal nanoparticles with different morphologies to inhibit SARS-CoV-2 main protease and spike glycoprotein using Molecular Docking and Dynamics Simulation |
Mohammadreza Aallaei, Elaheh Molaakbari, Paridokht Mostafavi, Navvabeh Salarizadeh, Rahime Eshaghi Maleksah, Dariush Afzali |
| 88 |
[GO] |
2021―Dez―30 |
Synthesis, Characterization, Antioxidant, Antileishmanial, Anticancer, DNA and Theoretical SARS-CoV-2 Interaction Studies of Copper(II) Carboxylate Complexes |
Niaz Muhammad, Ishaq N. Khan, Zafar Ali, Mohammad Ibrahim, Shaukat Shujah, Saqib Ali, Muhammad Ikram, Sadia Rehman, Gul Shahzada Khan, Abdul Wadood, Awal Noor, Carola Schulzke |
| 89 |
[GO] |
2021―Dez―23 |
Synthesis of novel 2,5-bis(substituted thio)-1,3,4-thiadiazoles by acid catalyzed intermolecular cyclization reactions of substituted dithiocarbazates as a possible 2019-nCoV main protease inhibitor |
Muzzaffar A. Bhat, Misbah Jan, Unjum Manzoor, Aabid H. Shalla, Ray J Butcher, Jerry P. Jasinski |
| 90 |
[GO] |
2021―Dez―01 |
Synthesis & characterization of heterocyclic disazo - azomethine dyes and investigating their molecular docking & dynamics properties on acetylcholine esterase (AChE), heat shock protein (HSP90α), nicotinamide N-methyl transferase (NNMT) and SARS-CoV-2 (2019-nCoV, COVID-19) main protease (Mpro) |
Hakki Yasin Odabasoglu, Taner Erdogan, Fikret Karci |
| 91 |
[GO] |
2021―Nov―29 |
Ligand-based quantitative structural assessments of SARS-CoV-2 3CLpro inhibitors: An analysis in light of structure-based multi-molecular modeling evidences |
Nilanjan Adhikari, Suvankar Banerjee, Sandip Kumar Baidya, Balaram Ghosh, Tarun Jha |
| 92 |
[GO] |
2021―Nov―28 |
Synthesis, spectroscopic, and computational studies on molecular charge-transfer complex of 2-((2-hydroxybenzylidene) amino)-2-(hydroxymethyl) propane-1, 3-diol with chloranilic acid: Potential antiviral activity simulation of CT-complex against SARS-CoV-2 |
Tarek E. Khalil, Hemmat A. Elbadawy, Asmaa A. Attia, Doaa S. El-Sayed |
| 93 |
[GO] |
2021―Nov―20 |
Interactions between main protease of SARS-CoV-2 and testosterone or progesterone using computational approach |
Vijay Kumar Vishvakarma, Shweta Pal, Prashant Singh, Indra Bahadur |
| 94 |
[GO] |
2021―Nov―19 |
Re-Purposing of Hepatitis C Virus FDA Approved Direct Acting Antivirals as Potential SARS-CoV-2 Protease Inhibitors |
Reaz Uddin, Khurshid Jalal, Kanwal Khan, Zaheer ul-Haq |
| 95 |
[GO] |
2021―Nov―15 |
Crystal structure, DFT studies, Hirshfeld surface and Energy Framework analysis of 4-(5-nitro-thiophen-2-yl)-pyrrolo [1, 2-a] quinoxaline: a potential SARS-CoV-2 main protease inhibitor |
K.M. Divya, D.P. Savitha, G. Anjali Krishna, T.M. Dhanya, P.V. Mohanan |
| 96 |
[GO] |
2021―Nov―14 |
L-amino-acids as immunity booster against COVID-19: DFT, molecular docking and MD Simulations |
Prashant Singh, Durgesh Kumar, Shweta Pal, Kamlesh Kumari, Indra Bahadur |
| 97 |
[GO] |
2021―Nov―11 |
Dietary polyphenols mitigate SARS-CoV-2 main protease (Mpro) - Molecular Dynamics, Molecular Mechanics, and Density Functional Theory Investigations. |
Temitope Isaac Adelusi, Abdul-Quddus Kehinde Oyedele, Ojo Emmanuel Monday, Ibrahim Damilare Boyenle, Mukhtar Oluwaseun Idris, Abdeen Tunde Ogunlana, Ashiru Mojeed Ayoola, John Olabode Fatoki, Oladipo Elijah Kolawole, Kehinde Busuyi David, Akintola Adebola Olayemi |
| 98 |
[GO] |
2021―Nov―09 |
One-pot synthesis, Spectral, X-ray crystal structure, Hirshfeld surface and computational study on potential inhibitory action of novel 1-benzyl-2-(4-methoxynaphthalen-1-yl)-4,5-diphenyl-1H-imidazole derivatives against COVID-19 main protease (Mpro: 6WCF/6Y84) |
L. Athishu Anthony, P. Nethaji, G. Sundararajan, D. Rajaraman |
| 99 |
[GO] |
2021―Nov―03 |
Design of New Bis-triazolyl Structure for Identification of Inhibitory Activity on COVID-19 Main Protease by Molecular Docking Approach |
Gurjaspreet Singh, Anamika Saini, Amarjit Kaur |
| 100 |
[GO] |
2021―Nov―03 |
New Thiophene-Derived α-aminophosphonic acids: Synthesis under microwave irradiations, antioxidant and antifungal activities, DFT investigations and SARS-CoV-2 main protease inhibition |
Hamida Tlidjane, Nadjib Chafai, Salah Chafaa, Chawki Bensouici, Khalissa Benbouguerra |
| 101 |
[GO] |
2021―Okt―30 |
Synthesis, Crystal structure, Potential Drug Properties for Coronavirus of Co(II) and Zn(II) 2-Chlorobenzoate with 3-Cyanopyridine Complexes |
Füreya Elif Öztürkkan, Mücahit Özdemir, Giray Buğra Akbaba, Mustafa Sertçelik, Bahattin Yalçın, Hacali Necefoğlu, Tuncer Hökelek |
| 102 |
[GO] |
2021―Okt―21 |
Design and synthesis of heterocyclic azole based bioactive compounds: Molecular structures, quantum simulation, and mechanistic studies through docking as multi-target inhibitors of SARS-CoV-2 and cytotoxicity |
Jebiti Haribabu, Vasavi Garisetti, Rahime Eshaghi Malekshah, Swaminathan Srividya, Dasararaju Gayathri, Nattamai Bhuvanesh, Ramalinga Viswanathan Mangalaraja, Cesar Echeverria, Ramasamy Karvembu |
| 103 |
[GO] |
2021―Okt―18 |
Structure-Property Relationship in Thioxotriaza-spiro Derivative: Crystal structure and Molecular Docking Analysis against SARS-CoV-2 Main Protease |
A. H. Udaya kumar, K.G. Vindya, K.J. Pampa, K.S. Rangappa, N.K. Lokanath |
| 104 |
[GO] |
2021―Aug―30 |
Molecular docking and dynamics studies of Nicotinamide Riboside as a potential multi-target nutraceutical against SARS-CoV-2 entry, replication, and transcription: A new insight |
Zohreh Esam, Malihe Akhavan, Maryam lotfi, Ahmadreza Bekhradnia |
| 105 |
[GO] |
2021―Aug―28 |
Computational strategies towards developing novel SARS-CoV-2 Mpro inhibitors against COVID-19 |
Ding Luo, Jian-Bo Tong, Xing Zhang, Xue-Chun Xiao, Shuai Bian |
| 106 |
[GO] |
2021―Aug―26 |
Encapsulated hydroxychloroquine and chloroquine into cyclic oligosaccharides are the potential therapeutics for COVID-19: insights from first-principles calculations |
Aditi Roy, Ranjoy Das, Debadrita Roy, Subhadeep Saha, Narendra Nath Ghosh, Subires Bhattacharyya, Mahendra Nath Roy |
| 107 |
[GO] |
2021―Aug―13 |
Molecular docking and dynamic simulations of Cefixime, Etoposide and Nebrodenside A against the pathogenic proteins of SARS-CoV-2 |
Haroon Rashid, Nasir Ahmad, Mohnad Abdalla, Khalid Khan, Marco Antonio Utrera Martines, Samah Shabana |
| 108 |
[GO] |
2021―Aug―07 |
Synthesis under microwaves irradiation, structure elucidation, docking study for inhibiting COVID-19 and DFT calculations of novel azoles incorporated indole moiety |
Thoraya A. Farghaly, Ismail Althagafi, Mona H. Ibrahim, Nadia T. Al-Qurashi, Umar Farooq |
| 109 |
[GO] |
2021―Aug―06 |
DFT and MD Simulation Investigation of Favipiravir as an Emerging Antiviral Option against Viral Protease (3CLpro) of SARS-CoV-2 |
Pooja Yadav, Meenakshi Rana, Papia Chowdhury |
| 110 |
[GO] |
2021―Jul―23 |
A novel manganese(II) bisthiocarbohydrazone complex: Crystal structures, Hirshfeld surface analysis, DFT and molecular docking study with SARS-CoV-2 |
K.K. Mohammed Hashim, E. Manoj, M.R. Prathapachandra Kurup |
| 111 |
[GO] |
2021―Jul―22 |
Synthesis and DFT Computations on Structural, Electronic and Vibrational Spectra, RDG Analysis and Molecular Docking of novel Anti COVID-19 molecule 3, 5 Dimethyl Pyrazolium 3, 5 Dichloro Salicylate |
X.D. Divya Dexlin, J.D. Deephlin Tarika, S. Madhan Kumar, A. Mariappan, T. Joselin Beaula |
| 112 |
[GO] |
2021―Jul―22 |
The iron(III) and nickel(II) complexes with tetradentate thiosemicarbazones. Synthesis, experimental, theoretical characterization, and antiviral effect against SARS-Cov2 |
Belkis Atasever Arslan, Büşra Kaya, Onur Şahin, Sefer Baday, Cemil Can Saylan, Bahri Ülküseven |
| 113 |
[GO] |
2021―Jul―18 |
Targeting SARS-CoV-2 main protease by teicoplanin: a mechanistic insight by docking, MM/GBSA and molecular dynamics simulation |
Faizul Azam, Eltayeb E M Eid, Abdulkarim Almutairi |
| 114 |
[GO] |
2021―Jul―16 |
Seq12, Seq12m, and Seq13m, peptide analogues of the spike glycoprotein shows antiviral properties against SARS-CoV-2: An in silico study through molecular docking, molecular dynamics simulation, and MM-PB/GBSA calculations |
Kunal Dutta, Ammar D. Elmezayen, Anas Al-Obaidi, Wei Zhu, Olga V. Morozova, Sergey Shityakov, Ibrahim Khalifa |
| 115 |
[GO] |
2021―Jul―16 |
Discovery of Taroxaz-104: The First Potent Antidote of SARS-CoV-2 VOC-202012/01 Strain |
Amgad M. Rabie |
| 116 |
[GO] |
2021―Jul―04 |
Novel Piperazine Based Compounds as Potential Inhibitors for SARS-CoV-2 Protease Enzyme: Synthesis and Molecular Docking Study |
Alaa Z. Omar, Tawfik M. Mosa, Samer K. Elsadany, Ezzat A. Hamed, Mohamed Elatawy |
| 117 |
[GO] |
2021―Jun―24 |
Synthesis and characterization of new thiazole-based Co(II) and Cu(II) complexes; therapeutic function of thiazole towards COVID-19 in comparing to current antivirals in treatment protocol |
Samira A. Almalki, Tahani M. Bawazeer, Basim Asghar, Arwa Alharbi, Meshari M. Aljohani, Mohamed E. Khalifa, Nashwa El-Metwaly |
| 118 |
[GO] |
2021―Jun―24 |
(2E)-2-(4-ethoxybenzylidene)-3,4-dihydro-2H-naphthalen-1-one single crystal: Synthesis, growth, crystal structure, spectral characterization, biological evaluation and binding interactions with SARS-CoV-2 main protease |
N. Afsar, D. Reuben Jonathan, B.K. Revathi, Dhurairaj Satheesh, S. Manivannan |
| 119 |
[GO] |
2021―Jun―16 |
COVID-19: In silico identification of potent α-ketoamide inhibitors targeting the main protease of the SARS-CoV-2 |
Mehdi Oubahmane, Ismail Hdoufane, Imane Bjij, Carola Jerves, Didier Villemin, Driss Cherqaoui |
| 120 |
[GO] |
2021―Jun―12 |
COVID-19 and Ivermectin: Potential threats associated with human use |
Tean Zaheer, Kaushik Pal, Rao Zahid Abbas, María del Pilar Rodríguez Torres |
| 121 |
[GO] |
2021―Jun―12 |
Divulging the Regioselectivity of Epoxides in the Ring-Opening Reaction, and Potential Himachalene Derivatives Predicted to Target the Antibacterial Activities and SARS-CoV-2 Spike Protein with Docking Study |
Abdelhak Ouled Aitouna, M.E. Belghiti, A. Eşme, Anas Ouled Aitouna, M. Salah, A. Chekroun, H. El Alaoui El Abdallaoui, A. Benharref, N. Mazoir, A. Zeroual, C. Nejjari |
| 122 |
[GO] |
2021―Jun―09 |
Comparative analysis of non structural protein 1 of SARS-CoV2 with SARS-CoV1 and MERS-CoV: An in silico study |
Ankur Chaudhuri |
| 123 |
[GO] |
2021―Mai―22 |
DFT, Molecular Docking and Molecular Dynamics Simulation Studies on Some Newly Introduced Natural Products for Their Potential Use Against SARS-CoV-2 |
Taner Erdogan |
| 124 |
[GO] |
2021―Mai―19 |
Chemical Reactivities and Molecular Docking Studies of Parthenolide with the main protease of HEP-G2 and SARS-CoV-2 |
A. Ouled Aitouna, ME. Belghiti, Aslı Eşme, El Hassane Anouar, A. Ouled Aitouna, A Zeroual, M. Salah, A. Chakroun, H. El Alaoui El Abdallaoui, A. Benharref, N. Mazoir |
| 125 |
[GO] |
2021―Mai―13 |
Design and Synthesis of Pyrazolone-based Compounds as Potent Blockers of SARS-CoV-2 Viral Entry into the Host Cells |
Vincent A. Obakachi, Narva Deshwar Kushwaha, Babita Kushwaha, Mavela Cleopus Mahlalela, Suraj Raosaheb Shinde, Idowu Kehinde, Rajshekhar Karpoormath |
| 126 |
[GO] |
2021―Mai―04 |
In silico detection of inhibitor potential of Passiflora compounds against SARS-Cov-2(Covid-19) main protease by using Molecular Docking and Dynamic analyses |
Serap Yalçın, Seda Yalçınkaya, Fahriye Ercan |
| 127 |
[GO] |
2021―Apr―30 |
In silico identification of RBD subdomain of spike protein from Pro322-Thr581 for applications in vaccine development against SARS-CoV2 |
Nataraj Sekhar Pagadala, Abdolamir Landi, Paramahamsa Maturu, Jack Tuszynski |
| 128 |
[GO] |
2021―Apr―29 |
Screening of Cryptogamic Secondary Metabolites as Putative Inhibitors of SARS-CoV-2 Main Protease and Ribosomal Binding Domain of Spike Glycoprotein by Molecular Docking and Molecular Dynamics Approaches |
G. Prateeksha, Tikam S Rana, Ashish K Ashthana, Saroj K Barik, Brahma N Singh |
| 129 |
[GO] |
2021―Apr―21 |
Synthesis, X-ray crystal structure, IR and Raman spectroscopic analysis, quantum chemical computational and molecular docking studies on hydrazone-pyridine compound: As an insight into the inhibitor capacity of main protease of SARS-CoV2 |
Tufan Topal, Yunus Zorlu, Nazan Karapınar |
| 130 |
[GO] |
2021―Apr―21 |
New α-Hydrazinophosphonic acid: Synthesis, characterization, DFT study and in silico prediction of its potential inhibition of SARS-CoV-2 main protease |
Khalissa Benbouguerra, Nadjib Chafai, Salah Chafaa, Youcef Islam Touahria, Hamida Tlidjane |
| 131 |
[GO] |
2021―Apr―13 |
Molecular Insights of Hyaluronic Acid-Hydroxychloroquine Conjugate as a Promising Drug in Targeting SARS-CoV-2 Viral Proteins |
R. Thirumalaisamy, V. Aroulmoji, Muhammad Nasir Iqbal, M. Deepa, C. Sivasankar, Riaz Khan, T. Selvankumar |
| 132 |
[GO] |
2021―Apr―08 |
Synthesis, antimicrobial activity, density functional modelling and molecular docking with COVID-19 main protease studies of benzoxazole derivative: 2-(p-chloro-benzyl)-5-[3-(4-ethly-1-piperazynl) propionamido]-benzoxazole |
Celal Tuğrul Zeyrek, Özlem Temiz Arpacı, Mustafa Arısoy, Fatma Kaynak Onurdağ |
| 133 |
[GO] |
2021―Apr―07 |
Rational Design of Flavonoid based Potential inhibitors targeting SARS-CoV 3CL protease for the Treatment of COVID-19 |
Shipra Bhati, Vikas Kaushik, Joginder Singh |
| 134 |
[GO] |
2021―Apr―06 |
The Identification of Novel Inhibitors of Human Angiotensin-converting Enzyme 2 and Main Protease of Sars-Cov-2: A Combination of in silico Methods for Treatment of COVID-19 |
Vahid Zarezade, Hamzeh Rezaei, Ghodratollah Shakerinezhad, Arman Safavi, Zahra Nazeri, Ali Veisi, Omid Azadbakht, Mahdi Hatami, Mohamad Sabaghan, Zeinab Shajirat |
| 135 |
[GO] |
2021―Mrz―26 |
Unmasking of crucial structural fragments for coronavirus protease inhibitors and its implications in COVID-19 drug discovery |
Kalyan Ghosh, Sk. Abdul Amin, Shovanlal Gayen, Tarun Jha |
| 136 |
[GO] |
2021―Feb―26 |
Syntheses, crystal structures, antioxidant, in silico DNA and SARS-CoV-2 interaction studies of triorganotin(IV) carboxylates |
Tariq Ali, Niaz Muhammad, Zafar Ali, Abdus Samad, Mohammad Ibrahim, Muhammad Ikram, Sadia Rehman, Shaukat Shujah, Gul Shahzada Khan, Abdul Wadood, Saqib Ali, Carola Schulzke |
| 137 |
[GO] |
2021―Feb―26 |
Inhibitory efficacy of RNA virus drugs against SARS-CoV-2 proteins: An extensive study |
Manab Mandal, Swapan Kumar Chowdhury, Abdul Ashik Khan, Nabajyoti Baildya, Tanmoy Dutta, Debabrata Misra, Narendra Nath Ghosh |
| 138 |
[GO] |
2021―Feb―16 |
“Identification of Nafamostat and VR23 as COVID-19 drug candidates by targeting 3CLpro and PLpro." |
Deep Bhowmik, Ravi Datta Sharma, Amresh Prakash, Diwakar Kumar |
| 139 |
[GO] |
2021―Feb―09 |
Computational search for drug repurposing to identify potential inhibitors against SARS-COV-2 using Molecular Docking, QTAIM and IQA methods in viral Spike protein - Human ACE2 interface |
Sergio H.D.M. Faria, João G. Teleschi |
| 140 |
[GO] |
2021―Jan―27 |
5-((1H-imidazol-1-yl)methyl)quinolin-8-ol as potential antiviral SARS-CoV-2 candidate: Synthesis, crystal structure, Hirshfeld surface analysis, DFT and molecular docking studies |
Dhaybia Douche, Yusuf Sert, Silvia A. Brandán, Ameed Ahmed Kawther, Bayram Bilmez, Necmi Dege, Ahmed El Louzi, Khalid Bougrin, Khalid Karrouchi, Banacer Himmi |
| 141 |
[GO] |
2021―Jan―25 |
Molecular Docking Identification for the efficacy of Some Zinc Complexes with Chloroquine and Hydroxychloroquine against Main Protease of COVID-19 |
R.K. Hussein, H.M. Elkhair |
| 142 |
[GO] |
2021―Jan―25 |
In silico assessment and sonochemical synthesis of 2-alkynyl 3-chloropyrazines as prospective ligands for SARS-CoV-2 |
M.V. Satyanarayana, Alugubelli Gopi Reddy, M. Yedukondalu, Mandava Bhuvan Tej, Kazi Amirul Hossain, Mandava Venkata Basaveswara Rao, Manojit Pal |
| 143 |
[GO] |
2021―Jan―19 |
Probing CAS database As Prospective Antiviral Agents Against SARS-CoV-2 Main Protease |
Komal Zia, Salman Ali Khan, Sajda Ashraf, Mohammad Nur-e-Alam, Sarfaraz Ahmed, Zaheer Ul-Haq |
| 144 |
[GO] |
2021―Jan―08 |
Inhibitory capacity of Chloroquine against SARS-COV-2 by effective binding with Angiotensin converting enzyme-2 receptor: An insight from molecular docking and MD-simulation studies |
Nabajyoti Baildya, Narendra Nath Ghosh, Asoke P. Chattopadhyay |
| 145 |
[GO] |
2021―Jan―03 |
Pyrrolo[2,3-b]quinoxalines in attenuating cytokine storm in COVID-19: their sonochemical synthesis and in silico / in vitro assessment |
Raviteja Chemboli, Ravikumar Kapavarapu, K. Deepti, K.R.S. Prasad, Alugubelli Gopi Reddy, A. V. D. Nagendra Kumar, Mandava Venkata Basaveswara Rao, Manojit Pal |
| 146 |
[GO] |
2020―Dez―27 |
Synthesis of novel indolo[3,2-c]isoquinoline derivatives bearing pyrimidine, piperazine rings and their biological evaluation and docking studies against COVID-19 virus main protease |
Vaijinath A. Verma, Anand R. Saundane, Rajkumar S. Meti, Dushyanth R. Vennapu |
| 147 |
[GO] |
2020―Okt―17 |
DFT Investigation of Atazanavir as Potential Inhibitor for 2019-nCoV Coronavirus M protease |
Siyamak Shahab, Masoome Sheikhi, Radwan Alnajjar, Sultan Al Saud, Maksim Khancheuski, Aleksandra Strogova |
| 148 |
[GO] |
2020―Okt―17 |
Synthesis, anti-bacterial evaluation, DFT study and molecular docking as a potential 3-chymotrypsin-like protease (3CLpro) of SARS-CoV-2 inhibitors of a novel Schiff bases |
Ahmed S.M. Al-Janabi, Amin O. Elzupir, Tarek A. Yousef |
| 149 |
[GO] |
2020―Okt―15 |
Chloroquine and Hydroxychloroquine Inhibitors for COVID-19 Sialic Acid Cellular Receptor: Structure, Hirshfeld Atomic Charge Analysis and Solvent Effect |
Tariq A. Altalhi, Khaled Alswat, Walaa F. Alsanie, Mohamed M. Ibrahim, Ali Aldalbahi, Hamdy S. El-Sheshtawy |
| 150 |
[GO] |
2020―Okt―13 |
Fenoterol and dobutamine as COVID-19 main protease inhibitors: A virtual screening study |
Kayhan Bolelli, Tugba Ertan-Bolelli, Ozan Unsalan, Cisem Altunayar-Unsalan |
| 151 |
[GO] |
2020―Okt―03 |
Screening of potential drug from Azadiractha Indica (Neem) extracts for SARS-CoV-2: An insight from molecular docking and MD-simulation studies |
Nabajyoti Baildya, Abdul Ashik Khan, Narendra Nath Ghosh, Tanmoy Dutta, Asoke P. Chattopadhyay |
| 152 |
[GO] |
2020―Sep―18 |
Synthesis, characterization and computational study on potential inhibitory action of novel azo imidazole derivatives against COVID-19 main protease (Mpro: 6LU7) |
Abhijit Chhetri, Sailesh Chettri, Pranesh Rai, Dipu Kumar Mishra, Biswajit Sinha, Dhiraj Brahman |
| 153 |
[GO] |
2020―Sep―09 |
Structural dynamics of COVID-19 main protease |
Ashkan Shekaari, Mahmoud Jafari |
| 154 |
[GO] |
2020―Aug―31 |
Exploration of Inhibitory Action of Azo imidazole Derivatives against COVID-19 Main Protease (Mpro): A Computational Study |
Abhijit Chhetri, Sailesh Chettri, Pranesh Rai, Biswajit Sinha, Dhiraj Brahman |
| 155 |
[GO] |
2020―Aug―23 |
Molecular dynamics simulation of docking structures of SARS-CoV-2 main protease and HIV protease inhibitors |
Wesley B. Cardoso, Sebastião A. Mendanha |
| 156 |
[GO] |
2020―Aug―05 |
Chemical-informatics approach to COVID-19 drug discovery: Exploration of important fragments and data mining based prediction of some hits from natural origins as main protease (Mpro) inhibitors |
Kalyan Ghosh, Sk.Abdul Amin, Shovanlal Gayen, Tarun Jha |
| 157 |
[GO] |
2020―Jul―16 |
Crystal structure, chemical reactivity, kinetic and thermodynamic of new ligand derived from 4-hydroxycoumarin: Interaction with SARS-CoV-2 |
Chafia AIT-RAMDANE-TERBOUCHE, Hasnia ABDELDJEBAR, Achour TERBOUCHE, Houria LAKHDARI, Khaldoun BACHARI, Thierry ROISNEL, Didier HAUCHARD |
| 158 |
[GO] |
2020―Jul―10 |
Inhibition of SARS-CoV-2 main protease 3CLpro by means of α-ketoamide and pyridone-containing pharmaceuticals using in silico molecular docking |
Amin O. Elzupir |
| 159 |
[GO] |
2020―Jul―04 |
Computational evaluation of major components from plant essential oils as potent inhibitors of SARS-CoV-2 spike protein |
Seema A. Kulkarni, Santhosh Kumar Nagarajan, Veena Ramesh, Velusamy Palaniyandi, S. Periyar Selvam, Thirumurthy Madhavan |
| 160 |
[GO] |
2020―Jun―02 |
Inhibitory activity of hydroxychloroquine on COVID-19 main protease: An insight from MD-simulation studies |
Nabajyoti Baildya, Narendra Nath Ghosh, Asoke P. Chattopadhyay |
