Virtual Screening of Glycine Analogs: A Structural Insight to NMDA and GABA-AT Receptor

Authors

  • Deepti Pandey Division of Cheminformatics and Molecular Modeling, School of Pharmacy, Bharat Institute of Technology, Meerut, U.P. -250103 Author
  • Sandeep Kumar Bansal Division of Cheminformatics and Molecular Modeling, School of Pharmacy, Bharat Institute of Technology, Meerut, U.P. -250103 Author
  • Ravi Dutt Sharma Division of Cheminformatics and Molecular Modeling, School of Pharmacy, Bharat Institute of Technology, Meerut, U.P. -250103 Author
  • Amit Kanti Ganguly Division of Cheminformatics and Molecular Modeling, School of Pharmacy, Bharat Institute of Technology, Meerut, U.P. -250103 Author
  • Sudip Saha Division of Cheminformatics and Molecular Modeling, School of Pharmacy, Bharat Institute of Technology, Meerut, U.P. -250103 Author

DOI:

https://doi.org/10.5530/ddd.1.1.2

Keywords:

Anticonvulsants, AutoDock, GABA-AT receptor, Glycine, Lamarckian Genetic Algorithm, NMDA receptor

Abstract

A series of Glycine analogs (1108 entries) with GABA-AT and NMDA receptor inhibitory activities was subjected to docking methods. Lamarckian Genetic Algorithm was used as search algorithm. The interpretation of docking studies revealed that GABA-AT inhibitory potential of our designed compounds was influenced by number of hydrogen bonding atoms and biphenyl groups in the molecules. Putative interactions between receptor and inhibitors were identified by inspection of docking-predicted poses. This understanding of protein ligand interaction and value of Ki imparts impetus to the rapid development of prospective inhibitors.

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Published

2024-02-12

Issue

Vol. 1 No. 1 (2014): Vol. 1 No. 1 (2014): Drug Discovery and Development

Section

Articles

How to Cite

Virtual Screening of Glycine Analogs: A Structural Insight to NMDA and GABA-AT Receptor. (2024). Drug Discovery and Development, 1(1), 17-26. https://doi.org/10.5530/ddd.1.1.2