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

Journal of Public Health in Africa

Field Value
Title Chemoinformatics approach to design and develop vanillin analogs as COX-1 inhibitor
Creator Norhayati, Norhayati Ekowati, Juni Diyah, Nuzul W. Tejo, Bimo A. Ahmed, Samar
Subject — Anti-thrombotic; vanillin; COX-1; chemoinformatics; good health and well being
Description 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.
Publisher AOSIS
Date 2023-03-30
Type info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion — —
Format application/pdf
Identifier 10.4081/jphia.2023.2517
Source Journal of Public Health in Africa; Vol 14, S 1 (2023): 4th Joint Conference of UNAIR-USM, International Conference of Pharmacy and Health Sciences (ICPHS); 7 2038-9930 2038-9922
Language eng
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Rights Copyright (c) 2024 Norhayati Norhayati, Juni Ekowati, Nuzul W. Diyah, Bimo A. Tejo, Samar Ahmed