{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,10]],"date-time":"2026-07-10T00:47:26Z","timestamp":1783644446840,"version":"3.55.0"},"reference-count":65,"publisher":"MDPI AG","issue":"11","license":[{"start":{"date-parts":[[2018,10,29]],"date-time":"2018-10-29T00:00:00Z","timestamp":1540771200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>The antioxidant activity of molecules constitutes an important factor for the regulation of redox homeostasis and reduction of the oxidative stress. Cells affected by oxidative stress can undergo genetic alteration, causing structural changes and promoting the onset of chronic diseases, such as cancer. We have performed an in silico study to evaluate the antioxidant potential of two molecules of the zinc database: ZINC08706191 (Z91) and ZINC08992920 (Z20). Molecular docking, quantum chemical calculations (HF\/6-31G**) and Pearson\u2019s correlation have been performed. Molecular docking results of Z91 and Z20 showed both the lower binding affinity (BA) and inhibition constant (Ki) values for the receptor-ligand interactions in the three tested enzymes (cytochrome P450\u2014CP450, myeloperoxidase\u2014MP and NADPH oxidase\u2014NO) than the control molecules (5-fluorouracil\u2014FLU, melatonin\u2014MEL and dextromethorphan\u2014DEX, for each receptor respectively). Molecular descriptors were correlated with Ki and strong correlations were observed for the CP450, MP and NO receptors. These and other results attest the significant antioxidant ability of Z91 and Z20, that may be indicated for further analyses in relation to the control of oxidative stress and as possible antioxidant agents to be used in the pharmaceutical industry.<\/jats:p>","DOI":"10.3390\/molecules23112801","type":"journal-article","created":{"date-parts":[[2018,10,29]],"date-time":"2018-10-29T11:10:41Z","timestamp":1540811441000},"page":"2801","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":55,"title":["An In Silico Study of the Antioxidant Ability for Two Caffeine Analogs Using Molecular Docking and Quantum Chemical Methods"],"prefix":"10.3390","volume":"23","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-5069-5283","authenticated-orcid":false,"given":"Josivan da Silva","family":"Costa","sequence":"first","affiliation":[{"name":"Postgraduate Program in Biotechnology and Biodiversity-Network BIONORTE, Federal University of Par\u00e1, Rua Augusto Corr\u00eaa, 01, Bel\u00e9m, Par\u00e1 66075110, Brazil"},{"name":"Laboratory of Modeling and Computational Chemistry, Department of Biological Sciences, Federal University of Amap\u00e1, Rod. Juscelino Kubitschek, Km 02, s\/n, Macap\u00e1, Amap\u00e1 68902-280, Brazil"},{"name":"Laboratory of Molecular Modeling and Simulation System, Federal Rural University of Amaz\u00f4nia, Rua Jo\u00e3o Pessoa, 121, Capanema, Par\u00e1 68700-030, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1802-1320","authenticated-orcid":false,"given":"Ryan da Silva","family":"Ramos","sequence":"additional","affiliation":[{"name":"Laboratory of Modeling and Computational Chemistry, Department of Biological Sciences, Federal University of Amap\u00e1, Rod. Juscelino Kubitschek, Km 02, s\/n, Macap\u00e1, Amap\u00e1 68902-280, Brazil"},{"name":"Laboratory of Molecular Modeling and Simulation System, Federal Rural University of Amaz\u00f4nia, Rua Jo\u00e3o Pessoa, 121, Capanema, Par\u00e1 68700-030, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Karina da Silva Lopes","family":"Costa","sequence":"additional","affiliation":[{"name":"Laboratory of Modeling and Computational Chemistry, Department of Biological Sciences, Federal University of Amap\u00e1, Rod. Juscelino Kubitschek, Km 02, s\/n, Macap\u00e1, Amap\u00e1 68902-280, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Davi do Socorro Barros","family":"Brasil","sequence":"additional","affiliation":[{"name":"Institute of Technology, Federal University of Par\u00e1, Av. 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Juscelino Kubitschek, Km 02, s\/n, Macap\u00e1, Amap\u00e1 68902-280, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Rosivaldo dos Santos","family":"Borges","sequence":"additional","affiliation":[{"name":"Postgraduate Program in Biotechnology and Biodiversity-Network BIONORTE, Federal University of Par\u00e1, Rua Augusto Corr\u00eaa, 01, Bel\u00e9m, Par\u00e1 66075110, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9035-8123","authenticated-orcid":false,"given":"Joaqu\u00edn Mar\u00eda","family":"Campos","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical and Organic Chemistry, University of Granada, Campus of Cartuja, 18071 Granada, Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Williams Jorge da Cruz","family":"Mac\u00eado","sequence":"additional","affiliation":[{"name":"Postgraduate Program in Biotechnology and Biodiversity-Network BIONORTE, Federal University of Par\u00e1, Rua Augusto Corr\u00eaa, 01, Bel\u00e9m, Par\u00e1 66075110, Brazil"},{"name":"Laboratory of Molecular Modeling and Simulation System, Federal Rural University of Amaz\u00f4nia, Rua Jo\u00e3o Pessoa, 121, Capanema, Par\u00e1 68700-030, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0271-335X","authenticated-orcid":false,"given":"Cleydson Breno Rodrigues dos","family":"Santos","sequence":"additional","affiliation":[{"name":"Laboratory of Modeling and Computational Chemistry, Department of Biological Sciences, Federal University of Amap\u00e1, Rod. 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