Vibrational spectra and molecular docking studies of bergapten isolated from Melicopedenhamii leaves as anti-breast cancer agents

• Published in: Journal of molecular structure Vol. 1258; p. 132656
• Main Authors: Philip, Bessy Mary, John, Jerin Susan, V, Shyni, Kuruvilla, Tintu K, Paulose, Tressia Alias Princy, Sajan, D.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.06.2022
• Subjects: Bergapten; Drug likeness; Molecular docking; NBO; QTAIM; Vibrational analysis; NBO; Vibrational analysis; Bergapten; QTAIM; Drug likeness; Molecular docking
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2022.132656

•A furocoumarin bergapten has been isolated and an inclusive investigation done on theoretical and experimental vibrational spectra.•Molecular docking meets bergapten has anticancer activity.•Intra and inter molecular interactions were reviewed using NBO analysis.•Electronic absorption and emission studies have been performed. This paper highlights the notable bioactivity and pharmaceutical significance of the natural furocoumarin viz. Bergapten (BG), extracted from the medicinal plant Melicopedenhamii. The equilibrium geometry, chemical reactivity and Natural Bond Orbital analysis to understand the charge transfer interactions of BG have been carried out aided by density functional theoretical calculations at the B3LYP/6–311++G(d,p) level. Vibrational spectral analysis of the extracted Bergapten, brings to light the vibrational wavenumbers and intensities of the compound. The analysis of the electron density of HOMO and LUMO gives an idea of the delocalization in the molecule and the low value of the energy gap aids in electron transport and thereby bioactivity of the molecule. Molecular docking studies which reveal the best binding sites with target proteins, particularly its inhibiting activity against carcinoma type proteins, manifest Bergapten as a promising agent for breast cancer therapy. [Display omitted]