Spectroscopic (FT-IR, FT-Raman) investigation, topology (ESP, ELF, LOL) analyses, charge transfer excitation and molecular docking (dengue, HCV) studies on ribavirin
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....
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| Published in | Chemical Data Collections Vol. 17-18; pp. 236 - 250 |
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| Main Authors | , , , , |
| Format | Journal Article |
| Language | English |
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Elsevier B.V
01.12.2018
Published by Elsevier B.V |
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| Abstract | 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.
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| AbstractList | 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] 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. Image, graphical abstract |
| Author | Raja, M. Prasana, Johanan Christian Abraham, Christina Susan Rizwana B., Fathima Muthu, S. |
| Author_xml | – sequence: 1 givenname: Fathima surname: Rizwana B. fullname: Rizwana B., Fathima organization: Department of Physics, Madras Christian College, Chennai 600059 Tamil Nadu, India – sequence: 2 givenname: S. surname: Muthu fullname: Muthu, S. email: mutgee@gmail.com organization: Department of Physics, Arignar Anna Government Arts College, Cheyyar 604407 Tamil Nadu, India – sequence: 3 givenname: Johanan Christian surname: Prasana fullname: Prasana, Johanan Christian organization: Department of Physics, Madras Christian College, Chennai 600059 Tamil Nadu, India – sequence: 4 givenname: Christina Susan surname: Abraham fullname: Abraham, Christina Susan organization: Department of Physics, Madras Christian College, Chennai 600059 Tamil Nadu, India – sequence: 5 givenname: M. surname: Raja fullname: Raja, M. organization: Department of Physics, Government Thirumagal Mills College, Vellore 635803 Tamil Nadu, India |
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| Keywords | FT-IR DFT ESP Charge transfer excitation Molecular docking |
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| Snippet | 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... |
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| SubjectTerms | Charge transfer excitation DFT ESP FT-IR Molecular docking |
| Title | Spectroscopic (FT-IR, FT-Raman) investigation, topology (ESP, ELF, LOL) analyses, charge transfer excitation and molecular docking (dengue, HCV) studies on ribavirin |
| URI | https://dx.doi.org/10.1016/j.cdc.2018.09.003 https://pubmed.ncbi.nlm.nih.gov/PMC7148669 |
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