Open AccessIDENTIFYING PROPOLIS COMPOUNDS POTENTIAL TO BE COVID-19 THERAPIES BY TARGETING SARS-COV-2 MAIN PROTEASE
Author(s) -
Lia Kusuma Dewi,
Muhamad Sahlan,
Diah Kartika Pratami,
Ali Agus,
. Agussalim,
Ardo Sabir
Publication year - 2021
Publication title -
international journal of applied pharmaceutics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.238
H-Index - 15
ISSN - 0975-7058
DOI - 10.22159/ijap.2021.v13s2.20
Subject(s) - protease , propolis , docking (animal) , protein data bank (rcsb pdb) , chemistry , enzyme , covid-19 , autodock , binding site , stereochemistry , biochemistry , medicine , food science , nursing , disease , pathology , infectious disease (medical specialty) , in silico , gene
Objective: The study aims to perform molecular docking to examine the interaction between propolis compound and SARS-CoV-2 main protease.
Methods: The protein target of this research was the crystal structure of SARS-CoV-2 main protease in complex with an inhibitor N3 (PDB ID: 6LU7). The ligand of this research was the bioactive compounds from Propolis of Tetragonula aff. biroi.
Results: The results showed that propolis compound which has the potential to inhibit SARS-CoV-2 protease activity was Sulabiroins A (binding affinity-8.1 kcal/mol), following by (2S)-5,7-dihydroxy-4'-methoxy-8-prenylflavanone acid and broussoflavonol F (binding affinity-7.9 kcal/mol) with binding similarity more than 50% compared to N3-main protease interaction.
Conclusion: Molecular docking showed propolis compounds of Tetragonula aff. biroi potential to inhibit SARS-CoV-2 main protease activity. The highest binding affinity presented by Sulabiroins A, following by (2S)-5,7-dihydroxy-4'-methoxy-8-prenylflavanone acid and broussoflavonol F, with values of-8.1 kcal/mol,-7.9 kcal/mol, and-7.9 kcal/mol, respectively, with binding similarity more than 50% compared to N3 and SARS-CoV-2 main protease interaction.