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

Norhayati, Juni Ekowati, Nuzul Wahyuning Diyah, Bimo Ario Tejo, Samar Ahmed

Research output: Contribution to journalArticlepeer-review


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 com-pounds, 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.

Original languageEnglish
Article number2517
JournalJournal of Public Health in Africa
Issue numberS1
Publication statusPublished - 30 Mar 2023


  • Anti-thrombotic
  • COX-1
  • Chemoinformatics
  • Good health and well being
  • Vanillin


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