Synthesis, biological evaluation of novel pyridine derivative as antibacterial agent: DFT, molecular docking and ADMET studies

M., Hamsaveni and Ruthu Ramachandra, Hegde and B., Sahana and B.S., Chethan and K., Pruthviraj and N., Maithra and D.C., Vinay Kumar and S.V., Niranjana and K., Sunil and N.K., Lokanath (2024) Synthesis, biological evaluation of novel pyridine derivative as antibacterial agent: DFT, molecular docking and ADMET studies. Journal of Molecular Structure, 1318. ISSN 00222860

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Abstract

The diverse pyridine analogues have been reported to display a wide range of biological and pharmacological properties. In our present work, novel 5-methyl-N-(4-methylpyridine -2-yl)-4,5,6,7 tetrahydrothiazolo [5,4-c]pyridine 2-carbaxamide was synthesized and characterized using various spectroscopic techniques such as FTIR and UV–visible. The molecule was optimised using Density functional theory (DFT) based B3LYP calculations with the basis set 6–311 G(d,p). The global reactivity descriptors, HOMO-LUMO orbitals of the molecule were discussed. To evaluate the chemical reactivity and charge distribution, molecular electrostatic potential was carried out. Further, Natural bond orbital analysis (NBO) was determined to study the charge delocalization and hyper conjugative interactions of the molecule. Topological analysis of the compound revealed the information regarding the various intramolecular interactions. In molecular docking study, the inhibitory potential of the molecule was evaluated against the E.coli enzymes. The carbonyl group in the compound play a very significant role in antibacterial activity. To study the behaviour of novel compound in living organism and to calculate the physiochemical properties, ADMET analysis was carried out using SwissADME tool. Toxicity was determined by pkCSM online software. Further molecular dynamics studies were performed and the results indicated a good binding affinity of the ligand with the protein during the simulation period of 50 ns.

Item Type:	Article
Uncontrolled Keywords:	DFT; Molecular docking; Molecular dynamics; Pyridine derivative; VEDA analysis
Subjects:	D Physical Science > Physics
Divisions:	Department of > Physics
Depositing User:	Mr Eranna Library
Date Deposited:	24 Nov 2025 13:07
Last Modified:	24 Nov 2025 13:07
URI:	http://eprints.uni-mysore.ac.in/id/eprint/17976

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