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 …
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 …
[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-…
Molecular structure, spectroscopic elucidation (FT-IR, FT-Raman, UV-Visible and NMR) with NBO, ELF, LOL, RDG, Fukui, drug likeness and molecular docking …
W Abisha, DA Dhas, S Balachandran… - Polycyclic Aromatic …, 2023 - Taylor & Francis
… spectroscopic analysis, chemical reactivity and fungicidal activity study on DMM along with
quantum chemical … target enzyme, which shows the antiviral activity of the compound DMM. …
quantum chemical … target enzyme, which shows the antiviral activity of the compound DMM. …
[HTML][HTML] Vibrational spectroscopy, quantum computational and molecular docking studies on 2-chloroquinoline-3-carboxaldehyde
A Saral, P Sudha, S Muthu, S Sevvanthi, P Sangeetha… - Heliyon, 2021 - cell.com
… were studied using NBO analysis. Fukui functions were used to determine the chemical
reactivity of the … There were no details in quantum chemical calculations and biological activities. …
reactivity of the … There were no details in quantum chemical calculations and biological activities. …