title: Quantum chemical and experimental studies on polymorphism of antiviral drug Lamivudine.
abstract: Lamivudine, is chemically known as [4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-1,2-dihydropyrimidin-2-one], is an anti-HIV agent belonging to the class of the non-nucleoside inhibitors of the HIV-1 virus reverse transcriptase. Spectral characteristics of Lamivudine have been studied by methods of FTIR, NMR and quantum chemistry. The FTIR and spectra of Lamivudine was recorded in the regions 4000-400 cm(-1). The thermal stability of Lamivudine was studied by the thermogravimetric analysis (TGA). The isotropic (13)C-nuclear magnetic shielding constants of this compound were calculated by employing the direct implementation of the gauge including-atomic-orbital (GIAO) method at the HF and B3LYP density functional theory using 6-31G(d,p) basis set. The optimized molecular geometry, bond orders, harmonic vibrational spectrum of anhydrous and hydrated Lamivudine were calculated by restricted Hartree Fock and density functional B3LYP method with the 6-31G(d,p) basis set using Gaussian 03W program.
authors.affiliation: PG and Research Department of Physics, Pachaiyappa's College, Chennai 600 030, TN, India.
authors.forename: G R
authors.initials: GR
authors.lastname: Ramkumaar
authors.forename: S
authors.initials: S
authors.lastname: Srinivasan
authors.forename: T J
authors.initials: TJ
authors.lastname: Bhoopathy
authors.forename: S
authors.initials: S
authors.lastname: Gunasekaran
mesh_terms: D019380:Anti-HIV Agents / Q000737:chemistry*; D004355:Drug Stability; D019259:Lamivudine / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013818:Thermogravimetry
chemical_list: D019380:Anti-HIV Agents; D019259:Lamivudine