In silico identification of natural products from Centella asiatica as severe acute respiratory syndromecoronavirus 2 main protease inhibitor

Abstract

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 ([FIGURE DASH]9.00 and[FIGURE DASH]9.58 kcal/mol compared to [FIGURE DASH]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. These results indicated that asiatate 6 could be recommended for further study as S-CoV-2 Mpro inhibitor.