Biological and Medicinal Chemistry

Scope of phytotherapeutics in targeting ACE2 mediated Host-Viral Interface of SARS‐CoV2 that causes COVID-19



Severe acute respiratory syndrome coronavirus (SARS-CoV-2) that cause COVID-19 becomes a global threat and spread its pandemicity across the boundaries. Recent demography issued by WHO forecasting the severity of disease prevalence in more than 200 countries resulted in 16,96,588 laboratory confirmed cases excluding 1,05,952 deaths as on 12 April 2020. Countries like USA (4,92,881), Italy (1,52,271), Spain (1,61,852), Germany (1,20,479) are struggling hard to flatten their epidemic curve of COVID-19. Dynamic strategies are of utmost important in order to manage the crucial spread of SARS-CoV-2. Drug of herbal origin may offer reliable therapeutic opportunity in controlling widespread transmission. It was evident from the scientific outcomes that SARS‐CoV-2 gains access in to the host cell through angiotensin-converting enzyme 2 (ACE2) receptors. Hence drugs that reveals potential binding affinity with core amino acid of ACE-2 may expected to interfere the host-viral interaction. In our present investigation 28 lead molecules from well documented medicinal herbs were subjected to molecular docking analysis targeting ACE2 receptor and their potential of impeding host-viral interface were evaluated. Results of computational analysis signifies that out of 28 ligands nearly 11 bioactive lead molecules exhibit potential binding affinity of about 100% with the target amino acid residue (31 Lys and 353 Lys)


Thumbnail image of Scope of phytotherapeutics in targeting ACE2 mediated Host.pdf

Supplementary material

Thumbnail image of ANNEXURE I - TABLES AND FIGURES.pdf