title: FT-IR and FT-Raman spectroscopic signatures, vibrational assignments, NBO, NLO analysis and molecular docking study of 2-{[5-(adamantan-1-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N,N-dimethylethanamine.
abstract: FT-Raman and FT-IR spectra of the title compound 2-{[5-(adamantan-1-yl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N,N-dimethylethanamine were recorded and investigated. The DFT/B3LYP/6-311++G(d,p) method was used to compute the vibrational wavenumbers. A good coherence between experimental and theoretical wavenumbers shows the preciseness of the assignments. NLO properties like the dipole moment, polarizability, first static hyperpolarizability, molecular electrostatic potential surface and contour map have been calculated to get a better cognizance of the properties of the title molecule. Natural bond orbital analysis has been applied to estimate the stability of the molecule arising from charge delocalization. The molecular docking studies concede that title compound may exhibit HIV-1 Protease 1N49 inhibitory activity.
authors.affiliation: Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia.
authors.forename: Maha S
authors.initials: MS
authors.lastname: Almutairi
authors.affiliation: Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia.
authors.forename: Amer M
authors.initials: AM
authors.lastname: Alanazi
authors.affiliation: Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia.
authors.forename: Ebtehal S
authors.initials: ES
authors.lastname: Al-Abdullah
authors.affiliation: Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia.
authors.forename: Ali A
authors.initials: AA
authors.lastname: El-Emam
authors.affiliation: Department of Physics, University of Lucknow, 226007 Lucknow, India.
authors.forename: Shilendra K
authors.initials: SK
authors.lastname: Pathak
authors.affiliation: Department of Physics, University of Lucknow, 226007 Lucknow, India.
authors.forename: Ruchi
authors.initials: R
authors.lastname: Srivastava
authors.affiliation: Department of Physics, University of Lucknow, 226007 Lucknow, India. Electronic address: onkarprasad1@gmail.com.
authors.forename: Onkar
authors.initials: O
authors.lastname: Prasad
authors.affiliation: Department of Physics, University of Lucknow, 226007 Lucknow, India.
authors.forename: Leena
authors.initials: L
authors.lastname: Sinha
mesh_terms: D000218:Adamantane / Q000031:analogs & derivatives* / Q000737:chemistry / Q000494:pharmacology; D015658:HIV Infections / Q000188:drug therapy / Q000821:virology; D016333:HIV Protease / Q000378:metabolism*; D017320:HIV Protease Inhibitors / Q000737:chemistry* / Q000494:pharmacology; D015497:HIV-1 / Q000187:drug effects / Q000201:enzymology*; D006801:Humans; D062105:Molecular Docking Simulation; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D014230:Triazoles / Q000737:chemistry* / Q000494:pharmacology
chemical_list: C000602502:2-((5-(adamantan-1-yl)-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl)-N,N-dimethylethanamine; D017320:HIV Protease Inhibitors; D014230:Triazoles; D016333:HIV Protease; C514803:p16 protease, Human immunodeficiency virus 1; D000218:Adamantane
keywords: FT-IR; FT-Raman; NBO; NLO