Spectroscopic (FT-IR, FT-Raman) investigation, topology (ESP, ELF, LOL) analyses, charge transfer excitation and molecular docking (dengue, HCV) studies on ribavirin

• Published in: Chemical Data Collections Vol. 17-18; pp. 236 - 250
• Main Authors: Rizwana B., Fathima, Muthu, S., Prasana, Johanan Christian, Abraham, Christina Susan, Raja, M.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.12.2018; Published by Elsevier B.V
• Subjects: Charge transfer excitation; DFT; ESP; FT-IR; Molecular docking; FT-IR; DFT; ESP; Charge transfer excitation; Molecular docking
• ISSN: 2405-8300; 2405-8300
• DOI: 10.1016/j.cdc.2018.09.003

Ribavirin, a triazole derivative has a wide application in the medical field as an antiviral drug. In the present work, a quantum chemical approach was followed to study the vibrational modes and the reactivity. Experimental techniques of FT-IR, FT-Raman were used to study the vibrational spectrum. A complete vibrational analysis was carried out and assignments of the fundamental modes were proposed. Molecular electrostatic potential, frontier molecular orbitals, electronic localization function and fukui functions were analyzed by using wavefunction analyser, Multiwfn 3.4.1 to study the chemical reactivity. Band gap energy of the title molecule is found to be 6.01 eV, as calculated from the HOMO-LUMO energies. The intermolecular charge transfer within the molecule was confirmed from the charge transfer interactions. Molecular docking studies were carried out to study the biological activity of the compound. Viral target proteins such as Dengue and Hepatitis C were chosen and the respective docking parameters were calculated. [Display omitted]