IN SILICO STUDY OF SOME FLAVONOID COMPOUNDS AGAINST ACE-2 RECEPTORS AS ANTI-COVID-19

IDA MUSFIROH; OKTAVIA SABETTA SIGALINGGING; CECEP SUHANDI; NUR KUSAIRA KHAIRUL IKRAM; SANDRA MEGANTARA; MUCHTARIDI MUCHTARIDI

doi:10.22159/ijap.2023v15i4.48109

Authors

IDA MUSFIROH Pharmaceutical Analysis and Medicinal Chemistry, Faculty of Pharmacy, Universitas Padjadjaran, West Java, Indonesia https://orcid.org/0000-0002-2569-8914
OKTAVIA SABETTA SIGALINGGING Pharmaceutical Analysis and Medicinal Chemistry, Faculty of Pharmacy, Universitas Padjadjaran, West Java, Indonesia
CECEP SUHANDI Pharmaceutical Analysis and Medicinal Chemistry, Faculty of Pharmacy, Universitas Padjadjaran, West Java, Indonesia. Pharmaceutics and Pharmaceutical Technology, Faculty of Pharmacy, Universitas Padjadjaran, West Java, Indonesia
NUR KUSAIRA KHAIRUL IKRAM Institute of Biological Sciences, Faculty of Science, Universiti Malaya, 50603, Kuala Lumpur, Malaysia
SANDRA MEGANTARA Pharmaceutical Analysis and Medicinal Chemistry, Faculty of Pharmacy, Universitas Padjadjaran, West Java, Indonesia
MUCHTARIDI MUCHTARIDI Pharmaceutical Analysis and Medicinal Chemistry, Faculty of Pharmacy, Universitas Padjadjaran, West Java, Indonesia

DOI:

https://doi.org/10.22159/ijap.2023v15i4.48109

Keywords:

ACE-2, COVID-19, Flavonoid, In silico

Abstract

Objective: The coronavirus disease 2019 (COVID-19) pandemic has become a global concern today. As a receptor that plays an important role in viral entry, inhibition of angiotensin-converting enzyme-2 (ACE-2) activity could prevent severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) infection. Quercetin is one of the flavonoid compounds reported to have activity as an ACE-2 inhibitor via interaction with the hydroxyl group at ring B positions 3' and 4'. The aims of this research to analyze the binding interaction of some flavonoid compounds into ACE-2 receptor to predict their activity as an anticovid-19.

Methods: An in silico approach via molecular docking simulations was conducted, and the selection of potential compounds was based on Lipinski's rules, prediction of absorption, distribution, metabolism, and toxicity (ADMET).

Results: The results showed that nepetin was the most potent compound, with a bond energy of-4.71 kcal/mol and an inhibition constant of 355.62 µM. The compound is bound to amino acid residues Asp30, His34, Glu35, and Thr27, which are important amino acid residues of the ACE-2 receptor.

Conclusion: The nepetin compound complies with all Lipinski rules and has a better ADMET profile compared to other compounds.

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