IN SILICO IDENTIFICATION OF NATURAL PRODUCTS FROM CENTELLA ASIATICA AS SEVERE ACUTE RESPIRATORY SYNDROME‑CORONAVIRUS 2 MAIN PROTEASE INHIBITOR

Severe acute respiratory syndrome‑coronavirus 2 (SARS‑CoV‑2) main protease (S‑CoV‑2 Mpro) is one of the main targets in designing antiviral against SARS‑CoV‑2. Centella asiatica contains several triterpenoids, polyacetylenes, and benzoic ester derivative with various biological activities including anti‑inflammation and antiviral. Triterpenoids from C. asiatica could act as inhibitors of S‑CoV‑2 Mpro. The main objective of this study was to identify potential natural products from C. asiatica as S‑CoV‑2 Mpro inhibitor with better pharmacokinetic through in silico molecular docking method. : As much as 11 compounds from C. asiatica were docked with S‑CoV‑2 Mpro (PDB ID: 6LU7) using AutoDock v4.2.6. Pharmacokinetic parameters of these compounds were assessed using SwissADME (free access webserver). Molecular docking results of 11 natural products indicated that asiatate 6 and asiatate 10 have strong interaction with quite similar binding free energy compared to native ligand (‒9.00 and‒9.58 kcal/mol compared to ‒9.18 kcal/mol, respectively) with proper interaction to the catalytic dyad (His41 and Cys145). Pharmacokinetic analysis revealed that asiatate 4, asiatate 10, and asiatate 11 have poor pharmacokinetic properties.

1.  UEU-Journal-20993-11_1781.pdf - 2091 KB

1. JOURNAL OF ADVANCED PHARMACEUTICAL TECHNOLOGY & RESEARCH
   https://www.japtr.org/article.asp?issn=2231-4040;year=2021;volume=12;issue=3;spage=261;epage=266;aulast=Maya