Vibrational spectroscopic, molecular docking and density functional theory studies on 2-acetylamino-5-bromo-6-methylpyridine

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• 作者：S. Premkumar^a ; T.N. Rekha^b ; R. Mohamed Asath^a ; T. Mathavan^a ; A. Milton Franklin Benial^a ; ^{miltonfranklin@yahoo.com" class="auth_mail" title="E-mail the corresponding author}
• 关键词：Conformational analysis ; Vibrational spectral analysis ; Ultraviolet&ndash ; visible spectral analysis ; Density functional theory studies ; Molecular docking ; Fukui functions
• 刊名：European Journal of Pharmaceutical Sciences
• 出版年：2016
• 出版时间：20 January 2016
• 年：2016
• 卷：82
• 期：Complete
• 页码：115-125
• 全文大小：1121 K

文摘

Conformational and molecular docking analysis of 2-acetylamino-5-bromo-6-methylpyridine molecule was carried out and the vibrational spectral analysis was also carried out using experimental and theoretical methods. The calculated and experimentally observed vibrational frequencies of the molecule were assigned and compared. The pyridine ring CH stretching and CH₃ stretching vibrational modes were shifted towards higher wavenumber (blue shift). The C=O stretching vibrational frequency was shifted towards lower wavenumber (red shift). Ultraviolet–visible spectrum of the molecule simulated theoretically was further validated experimentally. Molecular reactivity and stability were investigated using the frontier molecular orbital analysis and the related quantum chemical molecular properties. Natural bond orbital analysis and the structure activity relations were also studied to confirm the bioactivity of the molecule. Anticancer activity was examined based on molecular docking analysis and it has been identified that the AABMP molecule can act as a good inhibitor against lung cancer.