Computational, Spectroscopic, Hirshfeld surface, Molecular docking and Topological studies on 2-bromo-5-methylpyridine as potent anti-cancer agent

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dc.contributor.authorKumar, J Senthilen_US
dc.contributor.authorJyothi, N Sivaen_US
dc.contributor.authorSumathi, Sen_US
dc.contributor.authorKarthik, Nen_US
dc.contributor.authorJeyavijayan, Sen_US
dc.date.accessioned2025-08-13T11:17:14Z
dc.date.available2025-08-13T11:17:14Z
dc.date.issued2025-07
dc.description.abstract2-Bromo-5-methylpyridine (2BMP) has been found to show FTIR and FT-Raman spectra in the 3500-400 cm-1. The density functional theory (DFT/B3LYP) method was applied to determine the structure, frequencies, Raman activities, and infrared intensities of the molecule using 6-311++G(d,p). The study of molecular orbital contributions has been done with the use of the DOS spectrum. Natural bond orbital (NBO) analysis has been used to calculate the stability of a molecule resulting from hyper-conjugative ???* exchanges and charge delocalisation. Furthermore, the 2BMP's Fukui function, Mulliken charges, and NMR chemical shifts have been examined. Thermodynamic, LOL, and ELF characteristics were investigated topologically in relation to temperature. The binding affinities of breast cancer inhibitors like 1ERE, 1AQU, and 4OAR are found as -5.1, -5.4, and -5.4 Kcal/mol from the docking study. Prescription medications and these affinities are similar. Through ADMET analysis, the degree of drug-likeness in a molecule has been investigated and evaluated.en_US
dc.identifier.affiliationsDepartment of Physics, Thanthai Periyar Government Arts and Science College, Tiruchirappalli-620 023, Tamil Nadu, Indiaen_US
dc.identifier.affiliationsDepartment of Physics, Periyar Maniammai Institute of Science and Technology, Vallam, Thanjavur-613 403, Tamil Nadu, Indiaen_US
dc.identifier.affiliationsDepartment of Physics, Kalasalingam Academy of Research and Education, Krishnankoil-626 126, Tamil Nadu, Indiaen_US
dc.identifier.affiliationsDepartment of Physics, Kalasalingam Academy of Research and Education, Krishnankoil-626 126, Tamil Nadu, Indiaen_US
dc.identifier.affiliationsDepartment of Physics, Kalasalingam Academy of Research and Education, Krishnankoil-626 126, Tamil Nadu, Indiaen_US
dc.identifier.citationKumar J Senthil, Jyothi N Siva, Sumathi S, Karthik N, Jeyavijayan S. Computational, Spectroscopic, Hirshfeld surface, Molecular docking and Topological studies on 2-bromo-5-methylpyridine as potent anti-cancer agent . Indian Journal of Biochemistry & Biophysics. 2025 Jul; 62(7): 683-699en_US
dc.identifier.issn0301-1208
dc.identifier.issn0975-0959
dc.identifier.placeIndiaen_US
dc.identifier.urihttps://imsear.searo.who.int/handle/123456789/253467
dc.languageenen_US
dc.publisherCSIR-National Institute of Science Communication and Policy Research (NIScPR)en_US
dc.relation.issuenumber7en_US
dc.relation.volume62en_US
dc.source.urihttps://doi.org/10.56042/ijbb.v62i7.13656en_US
dc.subject2-bromo-5-methylpyridineen_US
dc.subjectADMETen_US
dc.subjectBreast canceren_US
dc.subjectDFTen_US
dc.subjectDockingen_US
dc.titleComputational, Spectroscopic, Hirshfeld surface, Molecular docking and Topological studies on 2-bromo-5-methylpyridine as potent anti-cancer agenten_US
dc.typeJournal Articleen_US
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