Molecular docking study of East Java propolis compounds as ACE-2 inhibitors for Covid-19

This study aimed to examine the interaction of the bioactive compounds contained in the East Java propolis produced by Apis mellifera bees with the ACE-II receptor which is the target for the entry of SARS-CoV-2 into cells. Propolis was extracted using a microwave assisted extraction method and the...

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Bibliographic Details
Main Authors: Hidayat, Sofia A., Susilo, Agus, Awwaly, Khothibul U. A., Masyithoh, Dewi, Cahyati, Miftakhul
Format: Conference Proceeding
Language:English
Subjects:
Amino acids
Biological activity
COVID-19
Dioctyl phthalate
Gas chromatography
Hexadecane
Ligands
Mass spectrometry
Molecular docking
Propolis
Proteins
Receptors
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Summary:This study aimed to examine the interaction of the bioactive compounds contained in the East Java propolis produced by Apis mellifera bees with the ACE-II receptor which is the target for the entry of SARS-CoV-2 into cells. Propolis was extracted using a microwave assisted extraction method and the characterization of its phytochemical compounds using Gas Chromatography–Mass Spectrometry. The East Java propolis bioactive compound was found is dioctyl phthalate, octadecane, hexacosane and tetracontane were measured using Autodock software on PyRx V.9.5 with the target protein used was ACE-2 (PDB ID 6VW1) and umifenovir as a control ligand. The bioactve compounds that has the best inhibitory value is dioctyl phthalate which has an inhibitory value of -6.2 kcal/mol, followed by hexacosane of -5.4 kcal/mol, tetracontane of -5.2 kcal/mol and octadecane of -3.7 kcal/mol while the inhibitory value of the control ligand was -5.8 kcal/mol. The conclusion of this study is propolis contains components that have inhibitory capabilities of ACE -2 for COVID -19 infections with the result of dioctyl phthalate which has the highest binding affinity value of -6.2 kcal/mol, followed by pentacosanne and nonacosanne by -5.9 kcal/mol, hexadecane to -5.8 kcal/mol. The interaction between the propolis component and the ACE-2 receptor protein in the COVID-19 infection produces the Amino Acid Gly104, Leu85, GLN98, GLN102, TYR196, GLN101, and ASN194 residues.
ISSN:0094-243X
1551-7616
DOI:10.1063/5.0212825