Original Research

Chemoinformatics approach to design and develop vanillin analogs as COX-1 inhibitor

Norhayati Norhayati, Juni Ekowati, Nuzul W. Diyah, Bimo A. Tejo, Samar Ahmed
Journal of Public Health in Africa | Vol 14, S 1 : 4th Joint Conference of UNAIR-USM, International Conference of Pharmacy and Health Sciences ICPHS| a127 | DOI: https://doi.org/10.4081/jphia.2023.2517 | © 2024 Norhayati Norhayati, Juni Ekowati, Nuzul W. Diyah, Bimo A. Tejo, Samar Ahmed | This work is licensed under CC Attribution 4.0
Submitted: 03 April 2024 | Published: 30 March 2023

About the author(s)

Norhayati Norhayati, Master Program in Pharmaceutical Sciences, Faculty of Pharmacy, Universitas Airlangga, Surabaya, Indonesia
Juni Ekowati, Department of Pharmaceutical Sciences, Faculty of Pharmacy, Universitas Airlangga, Surabaya, Indonesia; and, Drug Development Research Group, Faculty of Pharmacy, Universitas Airlangga, Surabaya, Indonesia
Nuzul W. Diyah, Department of Pharmaceutical Sciences, Faculty of Pharmacy, Universitas Airlangga, Surabaya, Indonesia; and, Drug Development Research Group, Faculty of Pharmacy, Universitas Airlangga, Surabaya, Indonesia
Bimo A. Tejo, Department of Chemistry, Faculty of Science, Universiti of Putra Malaysia, Serdang, Malaysia
Samar Ahmed, Department of Clinical Pharmacy, Faculty of Pharmacy, Fayoum University, Fayoum, Egypt; and, Egy Herbal Factory, Kom Oshim, Fayoum, Egypt

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Abstract

Background: Coronary Heart Disease (CHD), commonly known as the silent killer, impacted the severity of COVID-19 patients during the pandemic era. Thrombosis or blood clots create the buildup of plaque on the coronary artery walls of the heart, which leads to coronary heart disease. Cyclooxygenase 1 (COX-1) is involved in the production of prostacyclin by systemic arteries; hence, inhibiting the COX-1 enzyme can prevent platelet reactivity mediated by prostacyclin. To obtain good health and well-being, the research of discovery of new drugs for anti-thrombotic still continue. Objective: This study aims to predict the potential of 17 compounds owned by the vanillin analog to COX-1 receptor using in silico. Methods: This research employed a molecular docking analysis using Toshiba hardware and AutoDock Tools version 1.5.7, ChemDraw Professional 16.0, Discovery Studio, UCSF Chimera software, SWISSADME and pKCSM, a native ligand from COX- 1 (PDB ID: 1CQE) was validated. Results: The validation result indicated that the RMSD was <2 Å. The 4-formyl-2-methoxyphenyl benzoate compound had the lowest binding energy in COX-1 inhibition with a value of -7.70 Å. All vanillin derivatives show good intestinal absorption, and the predicted toxicity indicated that they were non-hepatotoxic. All these compounds have the potential to be effective antithrombotic treatments when consumed orally. Conclusion: In comparison to other vanillin derivative compounds, 4-formyl-2-methoxyphenyl benzoate has the lowest binding energy value; hence, this analog can continue to be synthesized and its potential as an antithrombotic agent might be confirmed by in vivo studies.

Keywords

Anti-thrombotic; vanillin; COX-1; chemoinformatics; good health and well being

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