Infrared spectrum, NBO, HOMO-LUMO, MEP and molecular docking studies (2E)-3-(3-nitrophenyl)-1-[4-piperidin-1-yl]prop-2-en-1-one

Panicker CY; Varghese HT; Nayak PS; Narayana B; Sarojini BK; Fun HK; War JA; Srivastava SK; Van Alsenoy C

doi:10.1016/j.saa.2015.03.065

Infrared spectrum, NBO, HOMO-LUMO, MEP and molecular docking studies (2E)-3-(3-nitrophenyl)-1-[4-piperidin-1-yl]prop-2-en-1-one

Panicker CY ¹ , Varghese HT ² , Nayak PS ³ , Narayana B ³ , Sarojini BK ⁴ , Fun HK ⁵ Show all authors , War JA ⁶ , Srivastava SK ⁶ , Van Alsenoy C ⁷

Affiliations

¹ Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India. Electronic address: [email protected]
² Department of Physics, Fatima Mata National College, Kollam, Kerala, India
³ Department of Studies in Chemistry, Mangalore University, Mangalagangotri, Karanataka, India
⁴ Industrial Chemistry-Division, Department of Studies in Chemistry, Mangalore University, Mangalagangotri, Karanataka, India
⁵ 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
⁶ Department of Chemistry, Dr.H.S.Gour Central University, Sagar, M.P., India
⁷ University of Antwerp, Chemistry Department, Universiteitsplein 1, B2610 Antwerp, Belgium

Spectrochim Acta A Mol Biomol Spectrosc, 2015 Sep 5;148:18-28.

PMID: 25863456 DOI: 10.1016/j.saa.2015.03.065

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.

* Title and MeSH Headings from MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.