title: Vibrational spectra, HOMO, LUMO, NBO, MEP analysis and molecular docking study of 2,2-diphenyl-4-(piperidin-1-yl)butanamide.
abstract: The Fourier-Transform Infrared and Fourier-Transform Raman spectra of 2,2-diphenyl-4-(piperidin-1-yl)butanamide were recorded in the region 4000-400 cm(-1) and 4000-0 cm(-1). The vibrational wavenumbers are computed using HF and DFT methods. The complete vibrational assignments were performed on the basis of potential energy distribution using GAR2PED program. The geometrical parameters of the title compound are in agreement with the XRD data. From the MEP study, the negative electrostatic potential regions are mainly localized of carbonyl group and are possible sites for electrophilic attack and the positive regions are localized all the rings, indicating possible sites for nucleophilic attack. Stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using natural bond orbital analysis. The calculated HOMO and LUMO energies also confirm that charge transfer occurs within the molecule. PASS analysis of the title compound predicts among other activities, antidyskinetic activity. Molecular docking results draw us to the conclusion that the compound might exhibit inhibitory activity against adenosine A2A and may act as antidyskinetic agent.
authors.affiliation: Department of Physics, Fatima Mata National College, Kollam, Kerala, India. Electronic address: ysheena@rediffmail.com.
authors.forename: Y Sheena
authors.initials: YS
authors.lastname: Mary
authors.affiliation: Department of Physics, Fatima Mata National College, Kollam, Kerala, India.
authors.forename: Hema Tresa
authors.initials: HT
authors.lastname: Varghese
authors.affiliation: Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India.
authors.forename: C Yohannan
authors.initials: CY
authors.lastname: Panicker
authors.affiliation: Department of Studies in Chemistry, University of Mysore, Manasagangotri, Mysore, India.
authors.forename: M
authors.initials: M
authors.lastname: Girisha
authors.affiliation: Department of Studies in Chemistry, University of Mysore, Manasagangotri, Mysore, India.
authors.forename: B K
authors.initials: BK
authors.lastname: Sagar
authors.affiliation: Department of Studies in Chemistry, University of Mysore, Manasagangotri, Mysore, India.
authors.forename: H S
authors.initials: HS
authors.lastname: Yathirajan
authors.affiliation: Department of Chemistry, King Fahd University for Petroleum and Minerals, Dhahran 31261, Saudi Arabia.
authors.forename: Abdulaziz A
authors.initials: AA
authors.lastname: Al-Saadi
authors.affiliation: University of Antwerp, Chemistry Department, Universiteitsplein 1, B2610 Antwerp, Belgium.
authors.forename: Christian
authors.initials: C
authors.lastname: Van Alsenoy
mesh_terms: D000577:Amides / Q000737:chemistry* / Q000493:pharmacokinetics; D001713:Biphenyl Compounds / Q000737:chemistry* / Q000493:pharmacokinetics; D008958:Models, Molecular; D008968:Molecular Conformation; D062105:Molecular Docking Simulation; D010880:Piperidines / Q000737:chemistry* / Q000493:pharmacokinetics; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D014732:Vibration
chemical_list: D000577:Amides; D001713:Biphenyl Compounds; D010880:Piperidines
keywords: DFT; FT-IR; FT-Raman; Molecular docking; Piperidine