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 (hydrogenoxalate) compound

2023

Catalytic multicomponent synthesis, biological evaluation, molecular docking and in silico ADMET studies of some novel 3-alkyl indoles

by Ramarajan, Rajalakshmi; Ramalingam, Arulraj; Duraisamy, Chinnaraja; Sambandam, Sivakumar; ISSAOUI, Noureddine; Al-Dossary, Omar M

2023

Molecular structure, spectroscopy, quantum chemical and antibacterial activity investigations of 2-methylbenzylammonium perchlorate

The title compound crystallized in the monoclinic space group P21/c at room temperature by slow evaporation with the following parameters a = 6.8894 (5) Å, b = 4.9146 (4) Å, c = 29.6565 (18) Å, β…

by Daghar, Chaima and Issaoui, Noureddine and Marouani, Houda and Roisnel, Thierry and Al-Dossary, Omar

2022

Published in:

Sciencedirect

عمر مرزوق محمد الدوسري

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 (hydrogenoxalate) compound