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COVID answers in Scientific Journals all over the world


130 Results       Page 1

 [1] 
Elsevier: Journal of Molecular Structure
  original article Date Title Authors   All Authors
1 [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
2 [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
3 [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
4 [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
5 [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
6 [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
7 [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
8 [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, et al. (+3)
9 [GO] 2023―Dec―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
10 [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
11 [GO] 2023―Oct―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
12 [GO] 2023―Oct―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, et al. (+3)
13 [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
14 [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
15 [GO] 2023―May―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
16 [GO] 2023―May―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
17 [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, et al. (+4)
18 [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
19 [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, et al. (+4)
20 [GO] 2023―Mar―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, et al. (+2)
21 [GO] 2023―Mar―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
22 [GO] 2023―Mar―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
23 [GO] 2023―Mar―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, et al. (+2)
24 [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, et al. (+3)
25 [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, et al. (+3)
26 [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
27 [GO] 2022―Dec―30 DFT investigations and molecular docking as potent inhibitors of SARS-CoV-2 main protease of 4-Phenylpyrimidine Sibel CELİK
28 [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
29 [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, et al. (+2)
30 [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, et al. (+3)
31 [GO] 2022―Oct―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
32 [GO] 2022―Oct―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
33 [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
34 [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, et al. (+3)
35 [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
36 [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
37 [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
38 [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
39 [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
40 [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
41 [GO] 2022―May―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
42 [GO] 2022―May―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, et al. (+2)
43 [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
44 [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
45 [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, et al. (+4)
46 [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
47 [GO] 2022―Mar―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
48 [GO] 2022―Mar―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
49 [GO] 2022―Mar―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
50 [GO] 2022―Mar―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
51 [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, et al. (+2)
52 [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
53 [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
54 [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, et al. (+2)
55 [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, et al. (+4)
56 [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
57 [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
58 [GO] 2021―Dec―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
59 [GO] 2021―Dec―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, et al. (+6)
60 [GO] 2021―Dec―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
61 [GO] 2021―Dec―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
62 [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
63 [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
64 [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
65 [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
66 [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
67 [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
68 [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, et al. (+5)
69 [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
70 [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
71 [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
72 [GO] 2021―Oct―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
73 [GO] 2021―Oct―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, et al. (+3)
74 [GO] 2021―Oct―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
75 [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
76 [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
77 [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
78 [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
79 [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
80 [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
81 [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
82 [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
83 [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
84 [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
85 [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
86 [GO] 2021―Jul―16 Discovery of Taroxaz-104: The First Potent Antidote of SARS-CoV-2 VOC-202012/01 Strain Amgad M. Rabie
87 [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
88 [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
89 [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
90 [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
91 [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
92 [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, et al. (+5)
93 [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
94 [GO] 2021―May―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
95 [GO] 2021―May―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, et al. (+5)
96 [GO] 2021―May―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
97 [GO] 2021―May―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
98 [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
99 [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
100 [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
101 [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
102 [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
103 [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
104 [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, et al. (+4)
105 [GO] 2021―Mar―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
106 [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, et al. (+6)
107 [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
108 [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
109 [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
110 [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, et al. (+4)
111 [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
112 [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
113 [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
114 [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
115 [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, et al. (+2)
116 [GO] 2020―Dec―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
117 [GO] 2020―Oct―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
118 [GO] 2020―Oct―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
119 [GO] 2020―Oct―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
120 [GO] 2020―Oct―13 Fenoterol and dobutamine as COVID-19 main protease inhibitors: A virtual screening study Kayhan Bolelli, Tugba Ertan-Bolelli, Ozan Unsalan, Cisem Altunayar-Unsalan
121 [GO] 2020―Oct―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
122 [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
123 [GO] 2020―Sep―09 Structural dynamics of COVID-19 main protease Ashkan Shekaari, Mahmoud Jafari
124 [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
125 [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
126 [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
127 [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
128 [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
129 [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
130 [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
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