title: Studies on molecular structure, vibrational spectra and molecular docking analysis of 3-Methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl 4-aminobenzoate.
abstract: The molecular structure, vibrational analysis and molecular docking analysis of the 3-Methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl 4-aminobenzoate (MDDNAB) molecule have been carried out using FT-IR and FT-Raman spectroscopic techniques and DFT method. The equilibrium geometry, harmonic vibrational wave numbers, various bonding features have been computed using density functional method. The calculated molecular geometry has been compared with experimental data. The detailed interpretation of the vibrational spectra has been carried out by using VEDA program. The hyper-conjugative interactions and charge delocalization have been analyzed using natural bond orbital (NBO) analysis. The simulated FT-IR and FT-Raman spectra satisfactorily coincide with the experimental spectra. The PES and charge analysis have been made. The molecular docking was done to identify the binding energy and the Hydrogen bonding with the cancer protein molecule.
authors.affiliation: Department of Physics, Government Arts College, Udhagamandalam, Tamil Nadu, India.
authors.forename: D M
authors.initials: DM
authors.lastname: Suresh
authors.affiliation: Department of Physics, Annai Velankanni College, Tholayavattam 629157, Tamil Nadu, India. Electronic address: nathan.amalphysics@gmail.com.
authors.forename: M
authors.initials: M
authors.lastname: Amalanathan
authors.affiliation: Centre for Molecular and Biophysics Research, Department of Physics, Mar Ivanios College, Thiruvananthapuram 695 015, Kerala, India.
authors.forename: I Hubert
authors.initials: IH
authors.lastname: Joe
authors.affiliation: Department of Physics, Women's Christian College, Nagercoil, Tamil Nadu, India.
authors.forename: V Bena
authors.initials: VB
authors.lastname: Jothy
authors.affiliation: School of Pharmacy, Dalian Medical University, Dalian 116044, People's Republic of China.
authors.forename: Yun-Peng
authors.initials: YP
authors.lastname: Diao
mesh_terms: D003460:Crystallization; D006860:Hydrogen Bonding; D008968:Molecular Conformation; D062105:Molecular Docking Simulation; D009285:Naphthoquinones / Q000737:chemistry*; D009369:Neoplasms / Q000378:metabolism; D013055:Spectrophotometry, Infrared; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D014732:Vibration; D062366:para-Aminobenzoates / Q000737:chemistry*
chemical_list: D009285:Naphthoquinones; D062366:para-Aminobenzoates
keywords: DFT; Molecular docking; NBO; PED; PES; Vibrational spectra