An In Silico Study of the Antioxidant Ability for Two Caffeine Analogs Using Molecular Docking and Quantum Chemical Methods Costa, Josivan da Silva Ramos, Ryan da Silva Lopes Costa, Karina da Silva Barros Brasil, Davi do Socorro Paula da Silva, Carlos Henrique Tomich de Batista Ferreira, Elenilze Figueiredo Borges, Rosivaldo dos Santos Campos Rosa, Joaquín María Macêdo, Williams Jorge da Cruz Rodrigues dos Santos, Cleydson Breno Antioxidant potential Molecular descriptors Molecular docking Binding free energy Free radicals Oxidative stress 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’s 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—CP450, myeloperoxidase—MP and NADPH oxidase—NO) than the control molecules (5-fluorouracil—FLU, melatonin—MEL and dextromethorphan—DEX, 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. 2019-04-08T11:45:54Z 2019-04-08T11:45:54Z 2018-10-29 journal article Costa, J.da Silva [et al.]. An In Silico Study of the Antioxidant Ability for Two Caffeine Analogs Using Molecular Docking and Quantum Chemical Methods. Molecules 2018, 23, 2801; doi:10.3390/molecules23112801. 1420-3049 http://hdl.handle.net/10481/55388 eng http://creativecommons.org/licenses/by/3.0/es/ open access Atribución 3.0 España MDPI