CAMBRIDGE CRYSTALLOGRAPHIC DATABASE ANALYSIS OF SOME MEDICINALLY IMPORTANT HALOGENATED AMINOPYRIDINES

CSD ANALYSIS OF SOME MEDICINALLY IMPORTANT HALOGENATED AMINOPYRIDINES

Authors

  • Ruchika Sharma Department of Physics, University of Jammu, Jammu Tawi, 180006, Jammu & Kashmir, India
  • Saminathan Murugavel Department of Physics, Thanthai Periyar Government Institute of Technology, Vellore, 632002, Tamil Nadu, India
  • Rajni Kant Vice-Chancellor, Rabindranath Tagore University, Post-Bhojpur, Bhopal-Chiklod Road, Raisen, 464993, Madhya Pradesh, India

DOI:

https://doi.org/10.4314/jfas.1368

Keywords:

X-ray structure, Optimization, HOMO-LUMO, Hirshfeld surfaces, Molecular docking.

Abstract

A database comparison of the crystal structure of some halogenated aminopyridine derivatives has been performed for their structural optimization and quantum chemical analysis. The investigation explores the optimum structural geometry of the identified molecules, including the frontier orbital energy gap, Mulliken atomic charge distribution and molecular electrostatic potential (MEP). The two-dimensional fingerprint plots and Hirshfeld surface analysis reveals diverse intermolecular interactions existing between the molecules. The void volume percentage has been computed to infer about the physical strength of these molecules. Molecular docking has been performed to reveal that all the molecules could be potential candidates for an efficient potent inhibitor for MET receptor.

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Author Biography

Ruchika Sharma, Department of Physics, University of Jammu, Jammu Tawi, 180006, Jammu & Kashmir, India

Ruchika Sharma is a doctoral student in Physics at the department of Physics, University of Jammu, India

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Published

2024-03-31

How to Cite

SHARMA, R.; MURUGAVEL, S.; RAJNI KANT. CAMBRIDGE CRYSTALLOGRAPHIC DATABASE ANALYSIS OF SOME MEDICINALLY IMPORTANT HALOGENATED AMINOPYRIDINES: CSD ANALYSIS OF SOME MEDICINALLY IMPORTANT HALOGENATED AMINOPYRIDINES. Journal of Fundamental and Applied Sciences, [S. l.], v. 16, n. 2, p. 175–193, 2024. DOI: 10.4314/jfas.1368. Disponível em: https://jfas.info/index.php/JFAS/article/view/1368. Acesso em: 13 jul. 2024.

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