title: Infrared spectrum, NBO, HOMO-LUMO, MEP and molecular docking studies (2E)-3-(3-nitrophenyl)-1-[4-piperidin-1-yl]prop-2-en-1-one.
abstract: FT-IR spectrum of (2E)-3-(3-nitrophenyl)-1-[4-piperidin-1-yl]prop-2-en-1-one was recorded and analyzed. The vibrational wavenumbers were computed using HF and DFT quantum chemical calculations. The data obtained from wavenumber calculations are used to assign IR bands. Potential energy distribution was done using GAR2PED software. The geometrical parameters of the title compound are in agreement with the XRD results. NBO analysis, HOMO-LUMO, first and second hyperpolarizability and molecular electrostatic potential results are also reported. The possible electrophile attacking sites of the title molecule is identified using MEP surface plot study. Molecular docking results predicted the anti-leishmanic activity for the compound.
authors: Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India. Electronic address: cyphyp@rediffmail.com.
authors: C Yohannan
authors: CY
authors: Panicker
authors: Department of Physics, Fatima Mata National College, Kollam, Kerala, India.
authors: Hema Tresa
authors: HT
authors: Varghese
authors: Department of Studies in Chemistry, Mangalore University, Mangalagangotri, Karanataka, India.
authors: Prakash S
authors: PS
authors: Nayak
authors: Department of Studies in Chemistry, Mangalore University, Mangalagangotri, Karanataka, India.
authors: B
authors: B
authors: Narayana
authors: Industrial Chemistry-Division, Department of Studies in Chemistry, Mangalore University, Mangalagangotri, Karanataka, India.
authors: B K
authors: BK
authors: Sarojini
authors: X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, Penang 11800 Malaysia; Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi Arabia.
authors: H K
authors: HK
authors: Fun
authors: Department of Chemistry, Dr.H.S.Gour Central University, Sagar, M.P., India.
authors: Javeed Ahamad
authors: JA
authors: War
authors: Department of Chemistry, Dr.H.S.Gour Central University, Sagar, M.P., India.
authors: S K
authors: SK
authors: Srivastava
authors: University of Antwerp, Chemistry Department, Universiteitsplein 1, B2610 Antwerp, Belgium.
authors: C
authors: C
authors: Van Alsenoy
mesh_terms: D000981:Antiprotozoal Agents / Q000737:chemistry* / Q000494:pharmacology; D055808:Drug Discovery; D006801:Humans; D007891:Leishmania / Q000187:drug effects; D007896:Leishmaniasis / Q000188:drug therapy; D062105:Molecular Docking Simulation; D009574:Nitro Compounds / Q000737:chemistry* / Q000494:pharmacology; D010880:Piperidines / Q000737:chemistry* / Q000494:pharmacology; D017550:Spectroscopy, Fourier Transform Infrared; D055672:Static Electricity
chemical_list: D000981:Antiprotozoal Agents; D009574:Nitro Compounds; D010880:Piperidines
keywords: DFT; FT-IR; Hyperpolarizability; Molecular docking; Piperidine