NDLI: 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.

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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.

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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.

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	El-Emam, Ali A. Alanazi, Amer M. Prasad, Onkar Sinha, Leena Pathak, Shilendra K. Srivastava, Ruchi Al-Abdullah, Ebtehal S. Almutairi, Maha S.
Description	Country affiliation: Saudi Arabia Author Affiliation: Almutairi MS ( Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia.); Alanazi AM ( Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia.); Al-Abdullah ES ( Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia.); El-Emam AA ( Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia.); Pathak SK ( Department of Physics, University of Lucknow, 226007 Lucknow, India.); Srivastava R ( Department of Physics, University of Lucknow, 226007 Lucknow, India.); Prasad O ( Department of Physics, University of Lucknow, 226007 Lucknow, India. Electronic address: onkarprasad1@gmail.com.); Sinha L ( Department of Physics, University of Lucknow, 226007 Lucknow, India.)
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.
ISSN	13861425
Volume Number	140
e-ISSN	18733557
Journal	Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
Language	English
Publisher	Elsevier
Publisher Date	2015-04-05
Publisher Place	Great Britain (UK)
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Adamantane Analogs & Derivatives Hiv Protease Inhibitors Chemistry Hiv Protease Metabolism Hiv-1 Enzymology Triazoles Pharmacology Hiv Infections Drug Therapy Virology Drug Effects Humans Molecular Docking Simulation Quantum Theory Spectroscopy, Fourier Transform Infrared Spectrum Analysis, Raman Journal Article Research Support, Non-u.s. Gov't Discipline Spectroscopy
Content Type	Text
Resource Type	Article
Subject	Spectroscopy Atomic and Molecular Physics, and Optics Analytical Chemistry Instrumentation

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