Molecular dynamics analysis of phytochemicals from Ageratina adenophora against COVID-19 main protease (M^pro) and human angiotensin-converting enzyme 2 (ACE2).

ABSTRACT: The outbreak of COVID-19 created unprecedented strain in the healthcare system. Various research revealed that COVID-19 main protease (M^pro) and human angiotensin-converting enzyme 2 (ACE2) are responsible for viral replication and entry into the human body, respectively. Blocking the activity of these enzymes gives a potential therapeutic target for the COVID-19. The objective of the study was to explore phytochemicals from Ageratina adenophora against SARS-CoV-2 through in-silico studies. In this study, 34 phytochemicals of A. adenophora were docked with M^pro and ACE2 through AutoDock Tools-1.5.6 and their binding affinity was studied. Phytochemicals with higher affinity have been chosen for further molecular dynamics simulations to determine th

SUBMITTER: Neupane NP 

PROVIDER: S-EPMC7839396 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature