Spectroscopic elucidation (FT-IR, FT-Raman and UV-visible) with NBO, NLO, ELF, LOL, drug likeness and molecular docking analysis on 1-(2-ethylsulfonylethyl)-2 …
P Manjusha, JC Prasana, S Muthu… - Computational Biology and …, 2020 - Elsevier
(2-ethylsulfonylethyl)-2-methyl-5-nitro-imidazole (1EMI) C 8 H 13 N 3 O 4 S also known as
Tinidazole, selected for its antiprotozoal property is extensively used for spectroscopic …
Tinidazole, selected for its antiprotozoal property is extensively used for spectroscopic …
Computational evaluation on molecular structure (Monomer, Dimer), RDG, ELF, electronic (HOMO-LUMO, MEP) properties, and spectroscopic profiling of 8 …
F Basha, FLA Khan, S Muthu, M Raja - Computational and Theoretical …, 2021 - Elsevier
In the present study, structural, wavefunctional, electronic and charge transfer properties of 8-
Quinolinesulfonamide are investigated by making the use of DFT tools Gaussian 16 W, and …
Quinolinesulfonamide are investigated by making the use of DFT tools Gaussian 16 W, and …
Theoretical structural analysis (FT-IR, FT-R), solvent effect on electronic parameters NLO, FMO, NBO, MEP, UV (IEFPCM model), Fukui function evaluation with …
Theoretical investigation on FT-IR and FT-Raman has been done using vibrational
spectroscopy with DFT method along with 6-311++ G (d, p) as a basis level. The elemental …
spectroscopy with DFT method along with 6-311++ G (d, p) as a basis level. The elemental …
FT-IR and FT-Raman investigation, quantum chemical studies, molecular docking study and antimicrobial activity studies on novel bioactive drug of 1-(2, 4 …
Density functional theory (DFT) approach has become one of the most cost-effective means
to investigate the molecular structure and vibrational spectra are finding widespread use in …
to investigate the molecular structure and vibrational spectra are finding widespread use in …
Molecular structure spectroscopic Elucidation, IEFPCM solvation (UV–Vis, MEP, FMO, NBO, NLO), molecular docking and biological assessment studies of lepidine (4 …
A Saral, P Sudha, S Muthu, S Sevvanthi… - Journal of Molecular …, 2022 - Elsevier
Quinoline compounds have attracted the curiosity of chemists due to their fascinating
biological potential. In the present study, the molecule 4-methylquinoline or lepidine is …
biological potential. In the present study, the molecule 4-methylquinoline or lepidine is …
PES, molecular structure, spectroscopic (FT-IR, FT-Raman), electronic (UV-Vis, HOMO-LUMO), quantum chemical and biological (docking) studies on a potent …
S Sevvanthi, S Muthu, M Raja, S Aayisha, S Janani - Heliyon, 2020 - cell.com
The dibenzoxepines derivatives have found a broad application in biological and
pharmaceutical fields as new prospective drugs. So, the molecule (3aS, 12bS)-5-Chlor-2 …
pharmaceutical fields as new prospective drugs. So, the molecule (3aS, 12bS)-5-Chlor-2 …
Spectroscopic and quantum computational study on naproxen sodium
RS Saji, JC Prasana, S Muthu, J George… - … Acta Part A: Molecular …, 2020 - Elsevier
Abstract The spectroscopic (FT-IR, FT-Raman, NMR), electronic (UV–-Vis.), structural and
thermodynamical properties of an anti-inflammatory analgesic called Naproxen Sodium,(s) …
thermodynamical properties of an anti-inflammatory analgesic called Naproxen Sodium,(s) …
Structural (monomer and dimer), wavefunctional, NCI analysis in aqueous phase, electronic and excited state properties in different solvent atmosphere of 3-{(E)-[(3, 4 …
MM Julie, T Prabhu, E Elamuruguporchelvi… - Journal of Molecular …, 2021 - Elsevier
In this present work, structural, wave functional and electronic properties of 3-{(E)-[-(3, 4-
dichlorophenyl) imino] methyl} benzene-1, 2-diol are investigated by utilizing Gaussian 16W …
dichlorophenyl) imino] methyl} benzene-1, 2-diol are investigated by utilizing Gaussian 16W …
[HTML][HTML] Synthesis, theoretical, spectroscopic and electrochemical DNA binding investigations of 1, 3, 4-thiadiazole derivatives of ibuprofen and ciprofloxacin: Cancer …
Abstract Two new 1, 3, 4-thiadiazole derivatives of ibuprofen and ciprofloxacin namely {(5-(1-
(4-isobutylphenyl) ethyl)-1, 3, 4-thiadiazol-2-amine)} 1 and {(3-(5-amino-1, 3, 4-thiadiazol-2 …
(4-isobutylphenyl) ethyl)-1, 3, 4-thiadiazol-2-amine)} 1 and {(3-(5-amino-1, 3, 4-thiadiazol-2 …
Nonlinear optical properties of pyrene-based chalcone:(E)-1-(4′-bromo-[1, 1′-biphenyl]-4-yl)-3-(pyren-1-yl) prop-2-en-1-one, a structure-activity study
The presence of CH… O and π… π stacking, which form a head to tail and face to face
arrangement chain along the b-axis, was shown by single crystal analysis. The small …
arrangement chain along the b-axis, was shown by single crystal analysis. The small …