Vibrational spectroscopic, quantum computational (DFT), reactivity (ELF, LOL and Fukui), molecular docking studies and molecular dynamic simulation on (6-methoxy …
VSJ Reeda, VB Jothy - Journal of Molecular Liquids, 2023 - Elsevier
… In order to examine the vibrational analysis of bioactive compounds, vibrational spectroscopy
in combination with quantum chemical calculations is a valuable technique. Interrogations …
in combination with quantum chemical calculations is a valuable technique. Interrogations …
Molecular docking studies, charge transfer excitation and wave function analyses (ESP, ELF, LOL) on valacyclovir: a potential antiviral drug
JC Prasana, S Muthu, CS Abraham - … biology and chemistry, 2019 - Elsevier
… The antiviral activities of the title compound against various … on various aspects by applying
quantum chemistry calculations and … The UV spectroscopic analysis was made in the solvent …
quantum chemistry calculations and … The UV spectroscopic analysis was made in the solvent …
Experimental and Theoretical Vibrational Spectroscopic Investigations, DFT quantum chemical analysis, biological activities and Molecular docking on 4, 4 …
… In this study, we reported the spectroscopic … and quantum chemical properties were presented
in the following sections. Molecular electrostatic potential, charge analysis, fukui functions, …
in the following sections. Molecular electrostatic potential, charge analysis, fukui functions, …
Spectroscopic investigations, quantum chemical calculations and molecular docking studies of Mangiferin-an anti-viral agent of H1N1 Influenza virus
S Bangaru, P Manivannan, S Muthu - Chemical Data Collections, 2020 - Elsevier
… and biological activities of the drug and also to find the anti-viral activity against … chemical
reactivity and site selectivity of the title molecule is understood with the help of Fukui functions. …
reactivity and site selectivity of the title molecule is understood with the help of Fukui functions. …
Synthesis, experimental antimicrobial activity, theoretical vibrational analysis, quantum chemical modeling and molecular docking studies of (E)-4-(benzylideneamino) …
R Muthukumar, M Karnan, N Elangovan… - Journal of Molecular …, 2022 - Elsevier
… and experimental studies like infrared, Raman, UV, and NMR spectral studies; compared
to … An NPA and Fukui function is also calculated in this study. PASS studies the probability …
to … An NPA and Fukui function is also calculated in this study. PASS studies the probability …
Spectroscopic (FT-IR, FT-Raman, UV–Vis), quantum chemical calculation and molecular docking evaluation of liquiritigenin: an influenza A (H1N1) neuraminidase …
B Sathya, M Prasath - Research on Chemical Intermediates, 2019 - Springer
… Fukui function is determined as local reactivity descriptors, and it plays an major role in studying
chemical … The Fukui functions are calculated on the basis of Mulliken atomic charges of …
chemical … The Fukui functions are calculated on the basis of Mulliken atomic charges of …
[HTML][HTML] Spectroscopic details on the molecular structure of pyrimidine‑2‑thiones heterocyclic compounds: computational and antiviral activity against the main …
DSE Sayed, ESM Abdelrehim - BMC chemistry, 2022 - Springer
… the electron rich sites for the studied systems. Fukui function analysis was performed to …
Quantum chemical parameters differentiated the reactivity and stability of these heterocyclic …
Quantum chemical parameters differentiated the reactivity and stability of these heterocyclic …
… (Monomer, Dimer), RDG, ELF, electronic (HOMO-LUMO, MEP) properties, and spectroscopic profiling of 8-Quinolinesulfonamide with molecular docking studies
F Basha, FLA Khan, S Muthu, M Raja - … and Theoretical Chemistry, 2021 - Elsevier
… A systematic literature review shows that there is no comprehensive scientific or theoretical
quantum chemical investigation of the named compound so far. In present work, we report …
quantum chemical investigation of the named compound so far. In present work, we report …
Analysis of spectroscopic, quantum chemical calculations, molecular docking, RDG, ELF, anticancer and antimicrobial activity studies on bioactive molecule 2-[3-(4 …
A Viji, B Revathi, V Balachandran, S Babiyana… - Chemical Data …, 2020 - Elsevier
… quantum chemical method and vibrational spectral techniques. The FT-IR (4000–450 cm −1
) and FT-Raman (4000–0 cm −1 ) spectra … The Fukui functions were calculated to obtain the …
) and FT-Raman (4000–0 cm −1 ) spectra … The Fukui functions were calculated to obtain the …
Polar solvation molecular dynamics, quantum reactivity (ELF, HOMO–LUMO, NBO) studies, spectroscopy (FT-IR, UV), and the antibiotic potential of carbazide …
… Herein, effect of polar (DMSO, EtOH, MeOH, H 2 O) solvation on the quantum chemical
parameters, molecular structure, spectroscopy, and the antimicrobial potential of p-…
parameters, molecular structure, spectroscopy, and the antimicrobial potential of p-…