Molecular Docking of Secondary Metabolites from Phoenix dactylifera L. Targeting SARS-CoV-2 ACE-2 Receptor
Siti Warnasih (1*), Ade Heri Mulyati (1), Siti Kholisoh (1)

1)Department of Chemistry, Pakuan University
Jl. Pakuan PO BOX 452 Ciheuleut, Kota Bogor, Jawa Barat, Indonesia
*siti.warnasih[at]unpak.ac.id

Abstract

Dates (Phoenix dactylifera L.) are one of the most useful plants. Based on previous research, those dates contain bioactive compounds that have potential as antioxidants, antimicrobials, and anti-inflammatory. In addition, dates can be used as an antiviral, but the potential of dates as an antiviral, especially the SARS-CoV-2 antiviral, has not been widely studied. Therefore, this study aimed to determine the potential of date palm bioactive compounds as SARS-CoV-2 antiviral with molecular docking against the Angiotensin-Converting Enzyme-2 (ACE-2) receptor. The study was carried out using molecular modeling methods using Autodock Vina, 21 chemical compounds found in date palms as ligands were attached to the ACE-2 receptor, and 4 chemical compounds that have been used as SARS-CoV-2 antiviral drugs, namely plitidepsin, redemsivir, chloroquine, and favipiravir was used as a control ligand. The results showed that Proanthocyanidin B1 and B2 ligands had the highest interaction and stability with Gibbs free energy values of -9.20 kcal/mol and -9.10 kcal/mol, respectively. This value is known to be higher than control ligands Plitidepsin -9.02 kcal/mol, Redemvisir -7.88 kcal/mol, Chloroquine -5.65 kcal/mol, and Favipiravir -5.38 kcal/mol. Thus, dates can be used as a candidate for SARS-CoV-2 antiviral.

Keywords: ACE-2 receptor, Antiviral, Molecular docking, Phoenix dactylifera, SARS-CoV-2

Topic: Natural Products and Biological Chemistry