Record Details

Analogues designing for dephosphorylation of acetylcholinesterase enzyme

NOPR - NISCAIR Online Periodicals Repository

View Archive Info
 
 
Field Value
 
Title Analogues designing for dephosphorylation of acetylcholinesterase enzyme
 
Creator Darmwal, Nidhi
Singh, B K
Choudhary, Bhanwar S
Sankar, Brajesh
Shanti, Nithya
 
Subject Ligand based drug design
structure based drug design
LOPAC database
virtual screening
docking
analogue designing
pharmacokinetic parameters
 
Description 856-865
Organophosphate (OP) causes phosphorylation of acetylcholinesterase enzyme which leads to accumulation of
acetylcholine. This phosphorylation generally occurs due to exposure of nerve agents and intake of pesticides, etc. Various
standard drugs specifically oxime derivatives (HI-6, Obidoxime, 2-PAM, etc.) are used as AChE enzyme reactivation
agents. These standard drugs show least penetration to CNS. Taking them into consideration with the help of structure and
ligand based screened compounds, various small molecules analogues targeting CNS have been designed. These analogues
pass all the pharmacokinetic parameters structurally and have also shown better results than that of standards. Among
various charged and uncharged analogues, 4g, 4h and 4j have attained docking scores –13.11, –12.84 and –12.75Kcal/mol
respectively which is better than that of the standard (HI-6) –12.13kcal/mol.
 
Date 2021-07-20T06:49:53Z
2021-07-20T06:49:53Z
2021-06
 
Type Article
 
Identifier 0975-0983(Online); 0376-4699(Print)
http://nopr.niscair.res.in/handle/123456789/57739
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJC-B Vol.60B(06) [June 2021]