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- Title
An In Silico Study of the Antioxidant Ability for Two Caffeine Analogs Using Molecular Docking and Quantum Chemical Methods.
- Authors
Costa, Josivan da Silva; Ramos, Ryan da Silva; Costa, Karina da Silva Lopes; Brasil, Davi do Socorro Barros; Silva, Carlos Henrique Tomich de Paula da; Ferreira, Elenilze Figueiredo Batista; Borges, Rosivaldo dos Santos; Campos, Joaquín María; Macêdo, Williams Jorge da Cruz; Santos, Cleydson Breno Rodrigues dos
- Abstract
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.
- Subjects
MOLECULAR docking; CYTOPROTECTION; CATALYSTS; OXIDATIVE stress; MOLECULAR dynamics
- Publication
Molecules, 2018, Vol 23, Issue 11, p2801
- ISSN
1420-3049
- Publication type
Article
- DOI
10.3390/molecules23112801