Spectroscopic Explore (Ft-Ir, Ft-Raman) with Homo-Lumo, Admet and Molecular Docking Studies of 5, 7-Dihydroxy-2-(4-Hydroxyphenyl) Chroman-4-One Against Lung Cancer: A Potential Uptake B-Raf Inhibitor

Abstract

Naringenin has been shown to have an anti-cancer effect by suppressing cell growth, although the role of Naringenin in lung cancer and the molecular processes by which it works are yet unknown. Naringenin is chemically called 5, 7-Dihydroxy-2-(4-hydroxyphenyl) chroman-4-one. To find the optimized geometrical structure, Vibrational frequencies and Intensity of Naringenin were theoretical characterizations using density functional theory with basis set 6-311G (d,p) was compared with Experimental FTIR and FT-Raman Spectroscopic Characterization. The Energy value of Naringenin molecules was analyzed with HOMO-LUMO energies. ADMET and Drug likeness of the title compound was predicted. Molecular structural changes, distribution and reactive site investigated with MEP (Molecular Electrostatic Potential). The density of state (DOS) used to know molecular orbital contribution is necessary for molecular reactivity. A molecular docking analysis and the conformational changes and electrostatic properties are useful to understand of Naringenin molecule in the active site of BRAF Receptor is essential for future chemotherapy agents in lung cancer