DFT and molecular docking study of the effect of a green solvent (water and DMSO) on the structure, MEP, and FMOs of the 1-ethylpiperazine-1, 4-diium bis …
M Medimagh, CB Mleh, N Issaoui… - Journal of Molecular …, 2023 - Elsevier
We report in this study the influence of green solvents (water and DMSO) effect in structural
parameters, frontier molecular orbital's (FMO's) and molecular electrostatic potential surface …
parameters, frontier molecular orbital's (FMO's) and molecular electrostatic potential surface …
[HTML][HTML] Synthesis, characterization, and molecular modeling of phenylenediamine-phenylhydrazine-formaldehyde terpolymer (PPHF) as potent anti-inflammatory …
N Mujafarkani, V Bassey, JJ Tokono, AJ Ahamed… - Heliyon, 2023 - cell.com
Inflammation, a characteristic physiological response to infections and tissue damage,
commences with processes involving tissue repair and pathogen elimination, contributing to …
commences with processes involving tissue repair and pathogen elimination, contributing to …
Synthesis, solvent polarity (polar and nonpolar), structural and electronic properties with diverse solvents and biological studies of (E)-3-((3-chloro-4-fluorophenyl) …
VSJ Reeda, VB Jothy, M Asif, M Nasibullah… - Journal of Molecular …, 2023 - Elsevier
Isatin compounds' intriguing biological potential has captivated chemists' interest. A
synthetic (E)-3-((3-chloro-4-fluorophenyl) imino) indolin-2-one (3CF4I) containing isatin …
synthetic (E)-3-((3-chloro-4-fluorophenyl) imino) indolin-2-one (3CF4I) containing isatin …
[HTML][HTML] Investigations on the non-covalent interactions, drug-likeness, molecular docking and chemical properties of 1, 1, 4, 7, 7-pentamethyldiethylenetriammonium …
M Medimagh, N Issaoui, S Gatfaoui… - Journal of King Saud …, 2023 - Elsevier
An advanced organic–inorganic hybrid compound 1, 1, 4, 7, 7-
pentamethyldiethylenetriammonium trinitrate (PMDT) has been synthesized and …
pentamethyldiethylenetriammonium trinitrate (PMDT) has been synthesized and …
Structure-activity relationships and the underlying mechanism of α-amylase inhibition by hyperoside and quercetin: Multi-spectroscopy and molecular docking …
H Shen, J Wang, J Ao, Y Hou, M Xi, Y Cai, M Li… - Spectrochimica Acta Part …, 2023 - Elsevier
Inhibiting the activity of α-amylase has been considered an effective strategy to manage
hyperglycemia. Hyperoside and quercetin are the main natural flavonoids in various plants …
hyperglycemia. Hyperoside and quercetin are the main natural flavonoids in various plants …
Synthesis, vibrational spectra, Hirshfeld surface analysis, DFT calculations, and in silico ADMET study of 3-(2-chloroethyl)-2, 6-bis (4-fluorophenyl) piperidin-4-one: a …
A Ramalingam, AR Guerroudj, S Sambandam… - Journal of Molecular …, 2022 - Elsevier
This study included experimental analysis, FT-Raman, FT-IR, UV-Vis and NMR with
theoretical investigations of 3-(2-chloroethyl)-2, 6-bis (p-fluorophenyl) piperidin-4-one …
theoretical investigations of 3-(2-chloroethyl)-2, 6-bis (p-fluorophenyl) piperidin-4-one …
Potential energy surface, effect of solvents in molecular level, experimental spectra (FTIR, Raman, UV–visible & NMR), electronic, and dynamics simulation of …
N Mani, D Nicksonsebastin, M Prasath… - Journal of Molecular …, 2023 - Elsevier
The spectroscopic characteristics, molecular structure, and biological characteristics of the
Isobavachalcone (IBC) structure have been studied using computational techniques utilizing …
Isobavachalcone (IBC) structure have been studied using computational techniques utilizing …
Study of non-covalent interactions present in the tapinarof–ethanol system with special emphasis on hydrogen-bonding interactions
In this study, the effect of non-covalent interaction in the tapinarof–EtOH systems is
evaluated, particularly the hydrogen-bonding interaction using density functional theory in a …
evaluated, particularly the hydrogen-bonding interaction using density functional theory in a …
Photophysical and nonlinear optical properties of para-substituted nitrobenzofurazan: A comprehensive DFT investigation
We investigate the ability of the 4-chloro-7-nitrobenzofurazan (NBD-Cl) to append
Pyrrolidine (Pyrr), a secondary amine, acting as a nucleophile group in SN Ar reactions …
Pyrrolidine (Pyrr), a secondary amine, acting as a nucleophile group in SN Ar reactions …
Exploring the Sensing Potential of gC3N4 versus Li/gC3N4 Nanoflakes toward Hazardous Organic Volatiles: A DFT Simulation Study
Ab initio calculations were performed to determine the sensing behavior of g-C3N4 and Li
metal-doped g-C3N4 (Li/g-C3N4) quantum dots toward toxic compounds acetamide (AA) …
metal-doped g-C3N4 (Li/g-C3N4) quantum dots toward toxic compounds acetamide (AA) …