Rational design of an indolebutanoic acid derivative as a novel aldose reductase inhibitor based on docking and 3D QSAR studies of phenethylamine derivatives

WS Sun, YS Park, J Yoo, KD Park, SH Kim…

Index: Sun, Won Suck; Park, Yoon Sun; Yoo, Jakyung; Park, Ki Duk; Kim, Sung Han; Kim, Jung-Han; Park, Hyun-Ju Journal of Medicinal Chemistry, 2003 , vol. 46, # 26 p. 5619 - 5627

Full Text: HTML

Citation Number: 28

Abstract

A series of 45 phenethylamine derivatives were synthesized and evaluated for their inhibitory activity against pig kidney aldose reductase (ALR2, EC 1.1. 1.21). Their IC50 values ranged from 400 μM to 24 μM. The binding modes of compounds at the active site of ALR2 were examined using flexible docking. The results indicated that phenethylamine derivatives nicely fit into the active pocket of ALR2 by forming various hydrogen bonding ...