Quantum computational, spectroscopic and molecular docking studies on 6-amino-3-bromo-2-methylpyridine

• Published in: Journal of the Indian Chemical Society Vol. 100; no. 1; p. 100868
• Main Authors: Rajeswaran, P., Alfind Paul Frit, A., Rajesh, R., Vijayakumar, B., Katta, Pradeep, Sheela, N.R., Muthu, S.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01-01-2023
• Subjects: DFT; Fukui function; MEP; Molecular docking; Fukui function; MEP; DFT; Molecular docking
• ISSN: 0019-4522
• DOI: 10.1016/j.jics.2022.100868

In order to confirm the vibrational assignments, the density functional hypothesis has been used for 6-amino-3-bromo-2-methylpyridine (6A3B2MP). The entire energy distribution is used to materialize the several vibrational modes of 6A3B2MP (TED). The DFT/B3LYP approach is used to examine the molecular optimum limits and electronic characteristics of 6A3B2MP. Investigations have been made into the molecular orbital, Fukui function analysis, natural bond orbital (NBO), and molecular electrostatic potential (MEP) characteristics of 6A3B2MP. Theoretical studies have focused on the UV–vis spectra with different solvents. According to the outcomes of the molecular docking technique, the 6A3B2MP is docked with two target proteins, which is crucial for the emergence of cancer. Therefore, this research paves the door for the development of medicines that are specially formulated.
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•The vibrational assignments with PED were carried out.•AIM & NBO analysis for 6A3B2MP.•MEP and NLO studies for 6A3B2MP.•Fukui function studies carried out.•Molecular docking carried out.