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Luteolin: a blocker of SARS-CoV-2 cell entry based on relaxed complex scheme, molecular dynamics simulation, and metadynamics
(Springer Nature, 2021-07-08)
Natural products have served human life as medications for centuries. During the outbreak of COVID-19, a number of
naturally derived compounds and extracts have been tested or used as potential remedies against COVID-19. ...
Ensemble-based screening of natural products and FDA-approved drugs identified potent inhibitors of SARS-CoV-2 that work with two distinct mechanisms
(Elsevier Ltd., 2021-06)
The recent outbreak of SARS-CoV-2 is responsible for high morbidity and mortality rate across
the globe. This requires an urgent identification of drugs and other interventions to overcome this
pandemic. Computational ...
Abrogating the nsp10–nsp16 switching mechanisms in SARS-CoV-2 by phytochemicals from Withania somnifera: a molecular dynamics study
(Taylor & Francis Online, 2021-09-14)
The search for therapeutic small molecules and vaccines for Covid-19 treatment is an urgent but evolving topic. The virus has claimed over 3,782,490 lives (as of 12 June 2021), with the figure expected to rise due to the ...
Ensemble-based screening of natural products and FDA-approved drugs identified potent inhibitors of SARS-CoV-2 that work with two distinct mechanisms
(Elsevier Inc., 2021-02-23)
The recent outbreak of SARS-CoV-2 is responsible for high morbidity and mortality rate across the globe. This requires an urgent identification of drugs and other interventions to overcome this pandemic. Computational drug ...
Relaxed complex scheme and molecular dynamics simulation suggests small molecule inhibitor of human TMPRSS2 for combating COVID-19
(Taylor & Francis online, 2021-11-09)
As the coronavirus disease 19 (COVID-19) pandemic continues to pose a health and economic crisis worldwide, the quest for drugs and/or vaccines against the virus continues. The human transmembrane protease serine 2 (TMPRSS2) ...