title: FT-IR, NBO, HOMO-LUMO, MEP analysis and molecular docking study of Methyl N-({[2-(2-methoxyacetamido)-4-(phenylsulfanyl)phenyl]amino}[(methoxycarbonyl) imino]methyl)carbamate.
abstract: The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of Methyl N-({[2-(2-methoxyacetamido)-4-(phenylsulfanyl) phenyl]amino} [(methoxycarbonyl)imino]methyl)carbamate have been investigated using HF and DFT levels of calculations. The geometrical parameters are in agreement with XRD data. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. The HOMO and LUMO analysis is used to determine the charge transfer within the molecule. Molecular electrostatic potential study was also performed. The first and second hyperpolarizability was calculated in order to find its role in nonlinear optics. Molecular docking studies are also reported. Prediction of Activity Spectra analysis of the title compound predicts anthelmintic and antiparasitic activity as the most probable activity with Pa (probability to be active) value of 0.808 and 0.797, respectively. Molecular docking studies show that both the phenyl groups and the carbonyl oxygens of the molecule are crucial for bonding and these results draw us to the conclusion that the compound might exhibit pteridine reductase inhibitory activity.
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, Karnataka, India.
authors: B
authors: B
authors: Narayana
authors: Department of Studies in Chemistry, Mangalore University, Mangalagangotri, Karnataka, India.
authors: K
authors: K
authors: Divya
authors: Industrial Chemistry Division, Department of Studies in Chemistry, Mangalore University, Manglagangotri, Karnataka, India.
authors: B K
authors: BK
authors: Sarojini
authors: Department of Chemistry, Dr.H.S.Gour Central University, Sagar, M.P., India.
authors: Javeed Ahmad
authors: JA
authors: War
authors: University of Antwerp, Chemistry Department, Universiteitsplein 1, B2610 Antwerp, Belgium.
authors: C
authors: C
authors: Van Alsenoy
authors: X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, Penang 11800, Malaysia; Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, PO Box 2457, Riyadh 11451, Saudi Arabia.
authors: H K
authors: HK
authors: Fun
mesh_terms: D000081:Acetamides / Q000737:chemistry*; D000586:Amination; D000977:Antiparasitic Agents / Q000737:chemistry*; D002219:Carbamates / Q000737:chemistry*; D004791:Enzyme Inhibitors / Q000737:chemistry*; D007097:Imines / Q000737:chemistry*; D007891:Leishmania / Q000201:enzymology; D008745:Methylation; D062105:Molecular Docking Simulation; D010088:Oxidoreductases / Q000037:antagonists & inhibitors; D017550:Spectroscopy, Fourier Transform Infrared; D055672:Static Electricity
chemical_list: D000081:Acetamides; D000977:Antiparasitic Agents; D002219:Carbamates; D004791:Enzyme Inhibitors; D007097:Imines; D010088:Oxidoreductases; C085592:pteridine reductase
keywords: DFT; FT-IR; Hyperpolarizability; Methoxy; Molecular docking