Screening of potential anti-HIV compounds from Achyranthes aspera extracts for SARS-CoV-2: An insight from molecular docking study
Tanmoy Dutta, Sajal Ghorai, Abdul Ashik Khan, Nabajyoti Baildya, Narendra Nath Ghosh · Journal of Physics Conference Series · 2021
Abstract Till date millions of people are already infected by the Severe Acute Respiratory Syndrome Coronavirus (SARS-CoV-2). Situation is getting worse day-by-day due to lack of efficient Drug or Vaccine. It is already established that few compounds ofAchyranthes asperaextract have significant anti-HIV activity. Present study examines inhibitory efficiency of 8 anti-HIV compounds ofA. asperaextract against SARS-Cov-2. Angiotensin converting enzyme-2 (ACE-2) of Human body, RNA-dependent RNA polymerase (RdRp) and Main protease (Mpro) of SARS-CoV-2 have been chosen as targets for this study. The binding energies and inhibition constant values of these 8 compounds have been compared with the three drugs (Chloroquine, Hydroxychloroquine and Remdesivir). Most of the compounds showed good binding energies and inhibition constant values compared to the drugs. Excretion and Toxicity (ADMET) profile also reflected that the hits from our analysis are safe. According to the molecular docking study, among these 8 anti-HIV compounds, Oleanolic acid has the highest binding affinity and low inhibition constant value with the three proteases. So, we believe that this study will help in therapeutic efforts against SARS-CoV-2.