In Silico Validation for the Modulatory Effect of Tea Catechins on Erythrocyte Na+/K+-ATPase
Rajesh K. Kesharwani,
Syed I. Rizvi.
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.
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