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.

Computational analysis of phytocompounds in Centella asiatica for its antifibrotic and drug-likeness properties - Herb to drug study

“…Another in silico study demonstrated the interaction of madasiatic acid, asiaticoside, termolinic acid, madecassic acid, asiatic acid, with proinflammatory cytokines viz; IL-1α, IL-1β, IL-6, IL-4 and exhibited anti-inflammatory properties [ 48 ]. Antiviral properties and anti-hyperuricemic activity of isothankunic acid have been studied [ 49 , 50 ]. However, the role of isothankunic acid in antifibrotic activity is yet to be studied.…”

“…Previous studies had reported the interaction of phytochemicals such as asiatic acid, arjunolic acid, apigenin, madecassic acid, kaempferol, luteolin, quercetin, catechin, epicatechin, nobiletin, and gallic acid present in C. asiatica with identified targets [ 9 , [25] , [26] , [27] , [28] , [29] , [30] , [31] , [32] , [33] , [34] , [35] , [36] , [37] , [38] , [39] , [40] , [41] , [42] , [43] , [44] , [45] , [46] , [47] ]. Very few studies have reported the cellular factors that come into play in the anti-inflammatory and anti-proliferative effects of bayogenin, terminolic acid, madasiatic acid, and isothankunic acid [ [47] , [48] , [49] , [50] ]. However, their role in antifibrotic activity is yet to be studied.…”