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.
Highlights
Oxidants play a key role in maintaining the redox homeostasis of cells
Oxidase (NO) and xanthine oxidase (XO) were selected and obtained from the Protein Data Bank (PDB) [42]. ∆G values, Receptor-ligand interaction data and inhibition constant (Ki) values regarding the inhibition of these receptors were obtained in the Autodock 4.2.6/Vina programs [43], respectively, based on standard protocol established by our research group for each analyzed receptor [13,44,45,46,47]
The study of the antioxidant ability of this article was started from crystallographic data of biological receptors of the said activity available in the Protein Data Bank
Summary
Oxidants play a key role in maintaining the redox homeostasis of cells. in large quantities an imbalance can be triggered. Reactive Oxygen Species (ROS) resulting from aerobic respiration are examples of extremely unstable oxidants that can collide with other species (molecules or biomacromolecules), causing their transformation (oxidative damages) and the increased oxidative damage causes cell stress, known as oxidative stress [1,2]. Several chronic diseases such as diabetes, neurodegenerative and cardiovascular diseases, and cancer can be caused by increased oxidative stress [3]. The search of agents that maintains the balance of redox homeostasis (antioxidants) has an important role in the discovery of molecules that prevent and halt the growth of cancer cells via reduction of the oxidative stress [3,4,5,6]
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