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ORIGINAL ARTICLE
Year : 2021  |  Volume : 12  |  Issue : 3  |  Page : 261-266

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


1 Department of Pharmacy, Faculty of Health Sciences, Universitas Esa Unggul, West Jakarta, DKI Jakarta, Indonesia
2 Laboratory of Pharmaceutical Research and Development of FARMAKA TROPIS, Faculty of Pharmacy, Universitas Mulawarman, Samarinda, Indonesia
3 Department of Pharmaceutical Sciences, Faculty of Pharmacy, Universitas Mulawarman, Samarinda, East Kalimantan, Indonesia

Correspondence Address:
Dr. Islamudin Ahmad
Department of Pharmaceutical Sciences, Faculty of Pharmacy, Universitas Mulawarman, Samarinda, East Kalimantan
Indonesia
Putu Gita Maya
Department of Pharmacy, Faculty of Health Sciences, Universitas Esa Unggul, West Jakarta, DKI Jakarta
Indonesia
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Source of Support: None, Conflict of Interest: None


DOI: 10.4103/japtr.JAPTR_297_20

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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. These results indicated that asiatate 6 could be recommended for further study as S-CoV-2 Mpro inhibitor.


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