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Title: Analogues designing for dephosphorylation of acetylcholinesterase enzyme
Authors: Darmwal, Nidhi
Singh, B K
Choudhary, Bhanwar S
Sankar, Brajesh
Shanti, Nithya
Keywords: Ligand based drug design;structure based drug design;LOPAC database;virtual screening;docking;analogue designing;pharmacokinetic parameters
Issue Date: Jun-2021
Publisher: NIScPR-CSIR, India
Abstract: 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.
Page(s): 856-865
ISSN: 0975-0983(Online); 0376-4699(Print)
Appears in Collections:IJC-B Vol.60B(06) [June 2021]

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