Plant polyphenols as electron donors for erythrocyte plasma membrane redox system: validation through in silico approach

Organic and Medicinal Chemistry Letters - Tập 2 Số 1 - 2012
Rajesh K. Kesharwani1, Durg Vijay Singh2, Krishna Misra1, Syed Ibrahim Rizvi3
1Division of Applied Science & Indo-Russian Center for Biotechnology [IRCB], Indian Institute of Information Technology, Allahabad, India
2Department of Bioinformatics, UIET, CSJM University, Kanpur, India
3Department of Biochemistry, University of Allahabad, Allahabad, India

Tóm tắt

Abstract Background The plasma membrane redox system (PMRS) has extensively been studied in erythrocytes. The PMRS plays an important role in maintaining plasma redox balance and provides a protective mechanism against oxidative stress. Earlier it was proposed that only NADH or NADPH provided reducing equivalents to PMRS; however, now it is acknowledged that some polyphenols also have the ability to donate reducing equivalents to PMRS. Methods Two different docking simulation softwares, Molegro Virtual Docker and Glide were used to study the interaction of certain plant polyphenols viz. quercetin, epigallocatechin gallate, catechin epicatechin and resveratrol with human erythroyte NADH-cytochrome b5 reductase, which is a component of PMRS and together with the identification of minimum pharmacophoric feature using Pharmagist. Results The derived common minimum pharmacophoric features show the presence of minimum bioactive component in all the selected polyphenols. Our results confirm wet lab findings which show that these polyphenols have the ability to interact and donate protons to the Human NADH-cytochrome b5 reductase. Conclusion With the help of these comparative results of docking simulation and pharmacophoric features, novel potent molecules can be designed with higher efficacy for activation of the PMRS system.

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Organic and Medicinal Chemistry Letters

Tập 2 Số 1

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