{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,25]],"date-time":"2026-09-25T02:03:20Z","timestamp":1790301800563,"version":"4.1.0"},"reference-count":37,"publisher":"AOSIS","issue":"1","license":[{"start":{"date-parts":[[2023,3,30]],"date-time":"2023-03-30T00:00:00Z","timestamp":1680134400000},"content-version":"unspecified","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Public Health Afr."],"abstract":"<jats:p>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 \u00c5. The 4-formyl-2-methoxyphenyl benzoate compound had the lowest binding energy in COX-1 inhibition with a value of -7.70 \u00c5. 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.<\/jats:p>","DOI":"10.4081\/jphia.2023.2517","type":"journal-article","created":{"date-parts":[[2023,3,16]],"date-time":"2023-03-16T14:54:30Z","timestamp":1678978470000},"page":"7","source":"Crossref","is-referenced-by-count":11,"title":["Chemoinformatics approach to design and develop vanillin analogs as COX-1 inhibitor"],"prefix":"10.4102","volume":"14","author":[{"given":"Norhayati","family":"Norhayati","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Juni","family":"Ekowati","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nuzul W.","family":"Diyah","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Bimo A.","family":"Tejo","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Samar","family":"Ahmed","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"2580","published-online":{"date-parts":[[2023,3,30]]},"reference":[{"key":"12042","doi-asserted-by":"crossref","unstructured":"Liang C, Zhang W, Li S, Qin G. Coronary heart disease and COVID-19: A meta-analysis. Med Clin (Barc) 2021;156:547\u201354.","DOI":"10.1016\/j.medcli.2020.12.017"},{"key":"12043","doi-asserted-by":"crossref","unstructured":"Xiong TY, Redwood S, Prendergast B, Chen M. Coronaviruses and the cardiovascular system: Acute and long-term implications. Eur Heart J 2020;41:1798\u2013800.","DOI":"10.1093\/eurheartj\/ehaa231"},{"key":"12044","unstructured":"Ashorobi D, Ameer MA, Fernandez R. Thrombosis. Tampa: StatPearls Publishing 2022."},{"key":"12045","doi-asserted-by":"crossref","unstructured":"Lavie CJ, Howden CW, Scheiman J, Tursi J. Upper gastrointestinal toxicity associated with long-term aspirin therapy: consequences and prevention. Curr Probl Cardiol 2017;42:146\u201364.","DOI":"10.1016\/j.cpcardiol.2017.01.006"},{"key":"12046","doi-asserted-by":"crossref","unstructured":"Wang Y, Johnston C, Bath PM, et al. Clopidogrel with aspirin in High-risk patients with Acute Non-disabling Cerebrovascular Events II (CHANCE-2): Rationale and design of a multicentre randomised trial. Stroke Vasc Neurol 2021;6:280\u20135.","DOI":"10.1136\/svn-2020-000791"},{"key":"12047","doi-asserted-by":"crossref","unstructured":"Chen Y, Garcia De Lomana M, Friedrich NO, Kirchmair J. Characterization of the Chemical Space of Known and Readily Obtainable Natural Products. J Chem Inf Model 2018;58:1518\u201332.","DOI":"10.1021\/acs.jcim.8b00302"},{"key":"12048","doi-asserted-by":"crossref","unstructured":"Lo YC, Rensi SE, Torng W, Altman RB. Machine learning in chemoinformatics and drug discovery. Drug Discovery Today 2018;23:1538-46.","DOI":"10.1016\/j.drudis.2018.05.010"},{"key":"12049","doi-asserted-by":"crossref","unstructured":"Rodrigues T. Harnessing the potential of natural products in drug discovery from a cheminformatics vantage point. Organic and Biomolecular Chemistry. Royal Society Chem 2017;15:9275\u201382.","DOI":"10.1039\/C7OB02193C"},{"key":"12050","doi-asserted-by":"crossref","unstructured":"Lucotti S, Cerutti C, Soyer M, et al. Aspirin blocks formation of metastatic intravascular niches by inhibiting platelet-derived COX-1\/ thromboxane A2. J Clin Invest 2019;129:1845\u201362.","DOI":"10.1172\/JCI121985"},{"key":"12051","doi-asserted-by":"crossref","unstructured":"Kirkby NS, Zaiss AK, Urquhart P, et al. LC-MS\/MS Confirms That COX-1 Drives Vascular Prostacyclin Whilst Gene Expression Pattern Reveals Non-Vascular Sites of COX-2 Expression. PLoS One 2013;8:1\u20139.","DOI":"10.1371\/journal.pone.0069524"},{"key":"12052","doi-asserted-by":"crossref","unstructured":"Woolery-Lloyd H, Kammer JN. Treatment of Hyperpigmentation. Vol. 30, Seminars in Cutaneous Medicine and Surgery 2011:171\u20135.","DOI":"10.1016\/j.sder.2011.06.004"},{"key":"12053","doi-asserted-by":"crossref","unstructured":"Ekowati J, Diyah NW, Nofianti KA, et al. Molecular docking of ferulic acid derivatives on P2Y12 receptor and their ADMET prediction. J Math Fundam Sci 2018;50:203\u201319.","DOI":"10.5614\/j.math.fund.sci.2018.50.2.8"},{"key":"12054","doi-asserted-by":"crossref","unstructured":"Gallage NJ, Hansen EH, Kannangara R, et al. Vanillin formation from ferulic acid in Vanilla planifolia is catalysed by a single enzyme. Nat Commun 2014;5.","DOI":"10.1038\/ncomms5037"},{"key":"12055","doi-asserted-by":"crossref","unstructured":"Lin WY, Teng CM, Tsai IL, Chen IS. Anti-platelet aggregation constituents from Gynura elliptica. Phytochemistry [Internet]. 2000;53:833\u20136. Available from: www.elsevier.com\/locate\/phytochem","DOI":"10.1016\/S0031-9422(99)00599-3"},{"key":"12056","doi-asserted-by":"crossref","unstructured":"Lin WY, Kuo YH, Chang YL, et al. Anti-platelet aggregation and chemical constituents from the rhizome of Gynura japonica. Planta Med 2003;69:757\u201364.","DOI":"10.1055\/s-2003-42796"},{"key":"12057","unstructured":"Susilowati R, Siswandono. Prinsip-prinsip Rancangan Obat. Siswandono Soekardjo. Surabaya: Airlangga University Press 1999;167\u2013183"},{"key":"12058","doi-asserted-by":"crossref","unstructured":"Kaddouri Y, Bouchal B, Abrigach F, et al. Synthesis, Molecular Docking, MEP and SAR Analysis, ADME-Tox Predictions, and Antimicrobial Evaluation of Novel Mono-and Tetra-Alkylated Pyrazole and Triazole Ligands. J Chem 2021;2021.","DOI":"10.1155\/2021\/6663245"},{"key":"12059","doi-asserted-by":"crossref","unstructured":"Wagner JR, Churas CP, Liu S, et al. Continuous Evaluation of Ligand Protein Predictions: A Weekly Community Challenge for Drug Docking. Structure [Internet] 2019;27:1326-1335.e4.","DOI":"10.1016\/j.str.2019.05.012"},{"key":"12060","doi-asserted-by":"crossref","unstructured":"Sahayarayan JJ, Rajan KS, Vidhyavathi R, et al. In-silico protein-ligand docking studies against the estrogen protein of breast cancer using pharmacophore based virtual screening approaches. Saudi J Biol Sci [Internet] 2021;28:400\u20137.","DOI":"10.1016\/j.sjbs.2020.10.023"},{"key":"12061","unstructured":"Systemes D. Biovia Discovery Studio \u00ae 2017 Comprehensive Modeling and Simulations. 2017;4."},{"key":"12062","doi-asserted-by":"crossref","unstructured":"Pires DEV, Blundell TL, Ascher DB. pkCSM: Predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures. J Med Chem 2015;58:4066\u201372.","DOI":"10.1021\/acs.jmedchem.5b00104"},{"key":"12063","doi-asserted-by":"crossref","unstructured":"Daina A, Michielin O, Zoete V. SwissADME: A free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules. Sci Rep 2017;7:1\u201313.","DOI":"10.1038\/srep42717"},{"key":"12064","doi-asserted-by":"crossref","unstructured":"Picot D, Loll PJ, Garavito RM. The X-ray crystal structure of the membrane protein prostaglandin H 2 synthase-1. Nature 1994;367:243\u20139.","DOI":"10.1038\/367243a0"},{"key":"12065","doi-asserted-by":"crossref","unstructured":"Xiao W, Wang D, Shen Z, et al. Multi-body interactions in molecular docking program devised with key water molecules in protein binding sites. Molecules 2018;23.","DOI":"10.3390\/molecules23092321"},{"key":"12066","doi-asserted-by":"crossref","unstructured":"Ram\u00edrez D, Caballero J. Is It Reliable to Take the Molecular Docking Top Scoring Position as the Best Solution without Considering Available Structural Data? Molecules 2018;23:1\u201317.","DOI":"10.3390\/molecules23051038"},{"key":"12067","unstructured":"Rachmania R., Supandi, Cristina F. Analisis Penambatan Molekul Senyawa Flavonoid Buah Mahkota Dewa (Phaleria macrocarpa (Scheff.) Boerl.) pada Reseptor a-Glukosidase sebagai Antidiabetes. Pharmacy 2016;13:239\u201351."},{"key":"12068","doi-asserted-by":"crossref","unstructured":"Idrees S, Ashfaq UA. Discovery and design of cyclic peptides as dengue virus inhibitors through structure-based molecular docking. Asian Pac J Trop Med 2014;7:513\u20136.","DOI":"10.1016\/S1995-7645(14)60085-7"},{"key":"12069","unstructured":"Umamaheswari M, Madeswaran A, Asokkumar K. Virtual Screening Analysis and In-vitro Xanthine Oxidase Inhibitory Activity of Some Commercially Available Flavonoids. Iran J Pharm Res IJPR 2013;12:317\u201323."},{"key":"12070","doi-asserted-by":"crossref","unstructured":"Saravanan KM, Senthil R. PreFRP: Prediction and visualization of fluctuation residues in proteins. J Nat Sci Biol Med 2016;7:124\u20136.","DOI":"10.4103\/0976-9668.184696"},{"key":"12071","doi-asserted-by":"crossref","unstructured":"Scheiner S, Kar T, Pattanayak J. Comparison of various types of hydrogen bonds involving aromatic amino acids. J Am Chem Soc 2002;124:13257\u201364.","DOI":"10.1021\/ja027200q"},{"key":"12072","doi-asserted-by":"crossref","unstructured":"Arwansyah, Laksmi A. TI. Simulasi Docking Senyawa Kurkumin dan Analognya Sebagai Inhibitor Reseptor Androgen pada Kanker Prostat. Curr Biochem J 2014;1:11\u20139.","DOI":"10.29244\/cb.1.1.11-19"},{"key":"12073","doi-asserted-by":"crossref","unstructured":"Lipinski C., Lombardo F, Dominy B., Feeney P. Experimental and computational approaches to estimare solubility and permeability in drug discovery and development settings. Adv Drug Deliv Rev 2001;46:3\u201326.","DOI":"10.1016\/S0169-409X(00)00129-0"},{"key":"12074","doi-asserted-by":"crossref","unstructured":"Lipinski C., Lombardo F, Dominy B., Feeney P. Drug Discovery Today. Technologie 2004;1:337\u201341.","DOI":"10.1016\/j.ddtec.2004.11.007"},{"key":"12075","doi-asserted-by":"crossref","unstructured":"Karonen M, Virtanen V. Partition coefficients (logP) of hydrolysable tannins. Molecules 2020;25:3691.","DOI":"10.3390\/molecules25163691"},{"key":"12076","unstructured":"Weni M, et al. In Vitro Study and Molecular Bonding of Bioactive Compounds Extracts and Fractions of Red Betel Leaf (Piper crocatum) as \u03b1-Glucosidase Inhibitors. Bogor (ID) 2018."},{"key":"12077","doi-asserted-by":"crossref","unstructured":"O\u2019Hagan S, Kell D. The Apparent Permeabilities of Caco-2 Cells to Marketed Drugs: Magnitude, and Independence from Both Biophysical Properties and Endogenite Similarities. Peer J3 2015;1405.","DOI":"10.7717\/peerj.1405"},{"key":"12078","doi-asserted-by":"crossref","unstructured":"Chlebek J, Kor\u00e1be\u010dn\u00fd J, Dole\u017eal R, et al. In Vitro and In Silico Acetylcholinesterase Inhibitory Activity of Thalictricavine and Canadine and Their Predicted Penetration across the Blood-Brain Barrier. Molecules 2019;24:1340.","DOI":"10.3390\/molecules24071340"}],"container-title":["Journal of Public Health in Africa"],"original-title":[],"link":[{"URL":"https:\/\/publichealthinafrica.org\/index.php\/jphia\/article\/viewFile\/127\/145","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/publichealthinafrica.org\/index.php\/jphia\/article\/viewFile\/127\/145","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,12,10]],"date-time":"2024-12-10T14:16:52Z","timestamp":1733840212000},"score":1,"resource":{"primary":{"URL":"https:\/\/publichealthinafrica.org\/index.php\/jphia\/article\/view\/127"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,3,30]]},"references-count":37,"journal-issue":{"issue":"1","published-online":{"date-parts":[[2023,3,30]]}},"URL":"https:\/\/doi.org\/10.4081\/jphia.2023.2517","relation":{},"ISSN":["2038-9930","2038-9922"],"issn-type":[{"value":"2038-9930","type":"electronic"},{"value":"2038-9922","type":"print"}],"subject":[],"published":{"date-parts":[[2023,3,30]]}}}