@misc{10481/55388,
year = {2018},
month = {10},
url = {http://hdl.handle.net/10481/55388},
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.},
publisher = {MDPI},
keywords = {Antioxidant potential},
keywords = {Molecular descriptors},
keywords = {Molecular docking},
keywords = {Binding free energy},
keywords = {Free radicals},
keywords = {Oxidative stress},
title = {An In Silico Study of the Antioxidant Ability for Two Caffeine Analogs Using Molecular Docking and Quantum Chemical Methods},
author = {Costa, Josivan da Silva and Ramos, Ryan da Silva and Lopes Costa, Karina da Silva and Barros Brasil, Davi do Socorro and Paula da Silva, Carlos Henrique Tomich de and Batista Ferreira, Elenilze Figueiredo and Borges, Rosivaldo dos Santos and Campos Rosa, Joaquín María and Macêdo, Williams Jorge da Cruz and Rodrigues dos Santos, Cleydson Breno},
}