MOLECULAR DESIGN OF PYRROLIDINE DERIVATIVES WITH GABA–ERGIC ACTIVITIES
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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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Mayank Kumar
Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Swami Vivekanand Subharti University Meerut -250005, Uttar Pradesh, INDIA
Aadesh Kumar
Assistant Professor, Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Swami Vivekanand Subharti University
Manish Pathak
Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Swami Vivekanand Subharti University Meerut -250005, Uttar Pradesh, INDIA
Nidhi Dhama
Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Swami Vivekanand Subharti University Meerut -250005, Uttar Pradesh, INDIA
Ganesh Prasad Mishra
Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Swami Vivekanand Subharti University Meerut -250005, Uttar Pradesh, INDIA
Sokindra Kumar
Department of Pharmacology, Faculty of Pharmacy, Swami Vivekanand Subharti University Meerut -250005, Uttar Pradesh, INDIA