MOLECULAR DESIGN OF PYRROLIDINE DERIVATIVES WITH GABA–ERGIC ACTIVITIES

Main Article Content

Mayank Kumar
Aadesh Kumar
Manish Pathak
Nidhi Dhama
Ganesh Prasad Mishra
Sokindra Kumar

Keywords

Pyrrolidine, Synthesis, Molecular Docking, GABAergic.

Abstract

In this study, a one-pot method for synthesizing N-substitute pyrrolidine derivatives from 1,4-butanediol and R-amine as antiepileptic drugs was established. More than 90% derivative yield was achieved over a Cu and Ni-modified ZSM-5 catalyst under optimum reaction conditions. In the current study, the AutoDock 1.5.6 for Docking program was utilized to perform molecular docking research on suggested derivatives of proteins from the protein data bank. protein binding affinity research with the 4COF (GABA) receptor pyrrolidine derivatives As a result, the role of gamma-aminobutyric acid (GABA) transmission in the control of convulsive epileptic seizures is examined through the lens of medications that enhance GABA transmission in the brain. The greatest binding affinity for 4COF was found in the N-substituted pyrrolidine derivative (2-(pyrrolidine1-yl)ethan-1-amine), with a value of -3.7 kcal/mol. Other results (in kcal/mol) are as follows: 1-propyl-H-pyrrolidine (-3.4), 1-butyl-1H-pyrrolidine (-3.6), 2-(1H-pyrrolidine-yl)ethan-1-ol (-3.6), and 1H-pyrrolidine-1 carbonitrile (-3.2).

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