title: FT-IR, HOMO-LUMO, NBO, MEP analysis and molecular docking study of 3-Methyl-4-{(E)-[4-(methylsulfanyl)-benzylidene]amino}1H-1,2,4-triazole-5(4H)-thione.
abstract: FT-IR spectrum of 3-Methyl-4-{(E)-[4-(methylsulfanyl)-benzylidene]amino}1H-1,2,4-triazole-5(4H)-thione was recorded and analysed. The vibrational wavenumbers were computed and at HF and DFT levels of theory. The data obtained from wavenumber calculations are used to assign the vibrational bands obtained in the IR spectrum. The NH stretching wavenumber is red shifted in the IR spectrum from the computed value, which indicates the weakening of the NH bond. The geometrical parameters of the title compound are in agreement with the XRD results. NBO analysis, HOMO-LUMO, first and second order hyperpolarizability and molecular electrostatic potential results are also reported. From the MEP map it is evident that the negative regions are localized over the sulphur atoms and N3 atom of triazole ring and the maximum positive region is localized on NH group, indicating a possible site for nucleophilic attack. Prediction of Activity Spectra analysis of the title compound predicts anti-tuberculostic activity with probability to be active value of 0.543. Molecular docking studies reveal that the triazole nitrogen atoms and the thione sulphur atom play vital role in bonding and results draw us to the conclusion that the compound might exhibit anti-tuberculostic activity.
authors.affiliation: Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India. Electronic address: cyphyp@rediffmail.com.
authors.forename: C Yohannan
authors.initials: CY
authors.lastname: Panicker
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 Chemistry, P.A. College of Engineering, Nadupadavu, D.K., Mangalore, Karnataka, India.
authors.forename: P S
authors.initials: PS
authors.lastname: Manjula
authors.affiliation: Industrial Chemistry-Division, Department of Studies in Chemistry, Mangalore University, Mangalagangotri, Karnataka, India.
authors.forename: B K
authors.initials: BK
authors.lastname: Sarojini
authors.affiliation: Department of Studies in Chemistry, Mangalore University, Mangalagangotri, Karanataka, India.
authors.forename: B
authors.initials: B
authors.lastname: Narayana
authors.affiliation: Department of Chemistry, Dr. H.S. Gour Central University, Sagar, M.P., India.
authors.forename: Javeed Ahamad
authors.initials: JA
authors.lastname: War
authors.affiliation: Department of Chemistry, Dr. H.S. Gour Central University, Sagar, M.P., India.
authors.forename: S K
authors.initials: SK
authors.lastname: Srivastava
authors.affiliation: University of Antwerp, Chemistry Department, Universiteitsplein 1, B2610 Antwerp, Belgium.
authors.forename: C
authors.initials: C
authors.lastname: Van Alsenoy
authors.affiliation: Department of Chemistry, King Fahd University of Petroleum and Minerals, Dhahran 31261, Saudi Arabia.
authors.forename: Abdulaziz A
authors.initials: AA
authors.lastname: Al-Saadi
mesh_terms: D001593:Benzyl Compounds / Q000737:chemistry*; D004583:Electrons; D008958:Models, Molecular; D008968:Molecular Conformation; D062105:Molecular Docking Simulation; D015394:Molecular Structure; D011789:Quantum Theory; D013056:Spectrophotometry, Ultraviolet; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods*; D013059:Spectrum Analysis, Raman / Q000379:methods*; D055672:Static Electricity; D013871:Thiones / Q000737:chemistry; D014230:Triazoles / Q000737:chemistry*
chemical_list: C000610487:3-methyl-4-((E)-(4-(methylsulfanyl)-benzylidene)amino)1H-1,2,4-triazole-5(4H)-thione; D001593:Benzyl Compounds; D013871:Thiones; D014230:Triazoles; C045575:1,2,4-triazole
keywords: DFT; FT-IR; Hyperpolarizability; Molecular docking; Thione; Triazole