Computational molecular docking and virtual screening revealed promising SARS-CoV-2 drugs

M Hosseini, W Chen, D Xiao… - Precision clinical medicine, 2021 - academic.oup.com
… In summary, our computational molecular docking approach and virtual screening identified
some promising candidate SARS-CoV-2 inhibitors that may be considered for further clinical …

An investigation into the identification of potential inhibitors of SARS-CoV-2 main protease using molecular docking study

S Das, S Sarmah, S Lyndem… - Journal of Biomolecular …, 2021 - Taylor & Francis
… The inhibition of the SARS-CoV-2 main protease is necessary for the blockage of the viral …
a blind molecular docking approach to identify the possible inhibitors of the SARS-CoV-2 main …

Computational screening of antagonists against the SARS-CoV-2 (COVID-19) coronavirus by molecular docking

R Yu, L Chen, R Lan, R Shen, P Li - International journal of antimicrobial …, 2020 - Elsevier
… In the current spread of novel coronavirus (SARS-CoV-2), antiviral drug discovery is of … by
molecular docking with the structural protein and non-structural protein sites of new coronavirus

Identification of potential natural inhibitors of SARS-CoV2 main protease by molecular docking and simulation studies

S Gupta, AK Singh, PP Kushwaha… - Journal of …, 2021 - Taylor & Francis
… The enzyme SARS-CoV-2 Mpro along with other proteases is involved in the generation
of various nonstructural proteins by cleaving the polyproteins (translated from viral RNA) at …

[HTML][HTML] Molecular docking and dynamic simulations for antiviral compounds against SARS-CoV-2: A computational study

KA Peele, CP Durthi, T Srihansa, S Krupanidhi… - Informatics in medicine …, 2020 - Elsevier
SARS-CoV-2 virus. An immediately qualifying strategy would be to use existing powerful drugs
from various virus … would be to identify promising drug molecules, as there is currently no …

Molecular docking of potential SARS-CoV-2 papain-like protease inhibitors

D Li, J Luan, L Zhang - Biochemical and biophysical research …, 2021 - Elsevier
… drugs for COVID-19, we have also conducted molecular docking studies with SARS-CoV-2
PL … Among SARS-CoV-2 PL pro , SARS PL pro , MERS PL pro , Rhinolophus affinis PL pro , …

A molecular docking study of EGCG and theaflavin digallate with the druggable targets of SARS-CoV-2

S Mhatre, S Naik, V Patravale - Computers in biology and medicine, 2021 - Elsevier
… sites of SARS-CoV-2, we performed molecular docking studies. Molecular docking is an in-…
is generally a small molecule) in which it will bind to an active site of the receptor. There are …

[HTML][HTML] Molecular docking between human TMPRSS2 and SARS-CoV-2 spike protein: conformation and intermolecular interactions

M Hussain, N Jabeen, A Amanullah, AA Baig… - AIMS …, 2020 - ncbi.nlm.nih.gov
molecular complex between TMPRSS2 and SARS-CoV-2 … of molecular interactions between
TMPRSS2 and SARS-CoV-2 … inhibitor molecules, targeting the viral entry into the host cell. …

[HTML][HTML] Molecular docking analysis of rutin reveals possible inhibition of SARS-CoV-2 vital proteins

F Rahman, S Tabrez, R Ali, AS Alqahtani… - Journal of traditional and …, 2021 - Elsevier
Molecular docking is used to identify Rutin as a potentially active phytochemical against
SARS CoV-2 … The schematic representation of the genomic organization of SARS-Cov-2 is …

Molecular docking analysis of selected natural products from plants for inhibition of SARS-CoV-2 main protease

MH Sampangi-Ramaiah, R Vishwakarma… - Current Science, 2020 - JSTOR
molecular docking analysis of commonly occurring natural product compounds against
COVID-19 … have binding affinity against both the COVID-19 proteases, and compare well with a …