THEORETICAL FINDING THROUGH MOLECULAR DYNAMICS OF NOVEL PIPERAZINE SULFONYL AMINE BASED NMDA-NR2B RECEPTOR ANTAGONIST

Authors

  • Sachin Kumar , Souvik Sur , Rajesh Kumar Sharma , A. Elphine Prabahar

DOI:

https://doi.org/10.47750/pnr.2023.14.S01.131

Abstract

Utilizing molecular modelling approaches, a novel family of antagonists of the N-Methyl-D-Aspartate (NMDA) receptor
subunit NR2B has been designed. In this study, we performed molecular dynamics (MD) simulations of protein–ligand
complexes and determined how well MD simulations correlated the previously reported docking result. Our results suggest
that appropriate candidate poses can be chosen from the many docking poses by using MD simulations with implicit solvents.
The 25ns simulation suggests that the protein-ligand complexes are stable throughout the time scale. According to the
MM/PBSA calculation the most stable Protein-ligand complexes in terms of binding free energies were found in cases with
SE-C-13, SE-B-2, and SE-A-8. The designed compound will be subjected to synthetic accessibility analyses. Our results could
provide theoretical guidance for the future development of new NMDA-NR2B Receptor Antagonist against Alzheimer.

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Published

— Updated on 2023-02-01

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How to Cite

THEORETICAL FINDING THROUGH MOLECULAR DYNAMICS OF NOVEL PIPERAZINE SULFONYL AMINE BASED NMDA-NR2B RECEPTOR ANTAGONIST . (2023). Journal of Pharmaceutical Negative Results, 934-941. https://doi.org/10.47750/pnr.2023.14.S01.131