Intermolecular interactions in water and ethanol solution of ethyl acetate: Raman, DFT, MEP, FMO, AIM, NCI-RDG, ELF, and LOL analyses

A Jumabaev, SJ Koyambo-Konzapa… - Journal of Molecular …, 2024 - Springer
Context The intermolecular interactions of ethyl acetate (EtOAc)-water (H2O)/ethanol (EtOH)
mixtures were investigated using a combination of Raman spectroscopy and quantum …

Repurposing of drug candidates against Epstein–Barr virus: Virtual screening, docking computations, molecular dynamics, and quantum mechanical study

MAA Ibrahim, AMA Hassan, EAR Mohamed… - PloS one, 2024 - journals.plos.org
Epstein–Barr virus (EBV) was the first tumor virus identified in humans, and it is mostly linked
to lymphomas and cancers of epithelial cells. Nevertheless, there is no FDA-licensed drug …

Molecular Structure, Vibrational Spectroscopy, Thermodynamic Properties, Electronic Behaviors, First-Order Hyperpolarizability, Molecular Docking, and Molecular …

SJ KOYAMBO-KONZAPA - … Docking, and Molecular Dynamics of New … - papers.ssrn.com
The optimized molecular structures and the harmonic vibrational wavenumbers of the insatin
derivatives, designated as compounds 3a, 3b, 3c, and 3d, were calculated in the gas phase …

Thiazolidinone-Benzylidene with Monoterpenic Skeleton as New Potential Anticancer Agents: Design, Synthesis, Biological Evaluation and Molecular Docking …

A Bouribab, Y Laamari, E Irrou, Y AIT ELMACHKOURI… - papers.ssrn.com
AbstractA new series of thiazolidinone-benzylidene-carvone derivatives were designed,
synthesized, and evaluated for their cytotoxic activity against two human cancer cell lines …