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COVID answers in Scientific Journals all over the world

Elsevier: Journal of Molecular Structure
  original article Date Title Authors   All Authors
1 [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)
2 [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
3 [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
4 [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
5 [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
6 [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
7 [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
8 [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
9 [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
10 [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
11 [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
12 [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
13 [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
14 [GO] 2021―Jul―16 Discovery of Taroxaz-104: The First Potent Antidote of SARS-CoV-2 VOC-202012/01 Strain Amgad M. Rabie
15 [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
16 [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
17 [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
18 [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
19 [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
20 [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)
21 [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
22 [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
23 [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)
24 [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
25 [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
26 [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
27 [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
28 [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
29 [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
30 [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
31 [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
32 [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)
33 [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
34 [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)
35 [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
36 [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
37 [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
38 [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)
39 [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
40 [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
41 [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
42 [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
43 [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)
44 [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
45 [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
46 [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
47 [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
48 [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
49 [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
50 [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
51 [GO] 2020―Sep―09 Structural dynamics of COVID-19 main protease Ashkan Shekaari, Mahmoud Jafari
52 [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
53 [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
54 [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
55 [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
56 [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
57 [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
58 [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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