Generic placeholder image

The Natural Products Journal

Editor-in-Chief

ISSN (Print): 2210-3155
ISSN (Online): 2210-3163

In Silico Validation for the Modulatory Effect of Tea Catechins on Erythrocyte Na+/K+-ATPase

Author(s): Prabhakar Singh, Rajesh K. Kesharwani, Krishna Misra and Syed I. Rizvi

Volume 4, Issue 3, 2014

Page: [173 - 182] Pages: 10

DOI: 10.2174/2210315504666141017001223

Price: $65

Abstract

Epigallocatechin gallate (EGCG), epigallocatechin (EGC), epicatechin gallate (ECG) and epicatechin (EC) are major polyphenolic compounds isolated form tea (Camellia sinensis).The present study was carried to determine through an in silico approach the modulatory effects of catechins EC, ECG, EGC and EGCG on ouabain sensitive Na+/K+-ATPase enzyme in erythrocyte membrane of healthy human. In vitro incubation of catechins (ECG, EGCG, EGC and EC) with membrane inhibited Na+/K+-ATPase activity in the following order ECG≅EGCG>EGC≅EC at 10-5-10-6M. AutoDock3 docking simulation shows that catalytic unit α of Na+/K+-ATPase is actively involved in hydrogen bonding and hydrophobic interaction with ECG, EGC, EC and EGCG. The binding affinity at the active site has been found in the order of ECG>EGCG>EGC>EC with docking energy -9.91, -9.11, -8.40 and -7.19 kcal/mol respectively in comparison with ATP (-11.13kcal/mol). These observations corroborate the in vitro findings. The in vitro result validation using AutoDock3 simulation strongly support the interaction and modulation effects of catechins with Na+/K+-ATPase.

Keywords: Erythrocytes, in silico, Na+/K+ ATPase, Tea catechins.

Graphical Abstract


Rights & Permissions Print Cite
© 2024 Bentham Science Publishers | Privacy Policy