Spectral investigation, TD-DFT study, Hirshfeld surface analysis, NCI-RDG, HOMO-LUMO, chemical reactivity and NLO properties of 1-(4-fluorobenzyl)-5 …
N Boukabcha, A Benmohammed… - Journal of Molecular …, 2023 - Elsevier
In a previous study, the 1-(4-fluorobenzyl)-5-bromolindolin-2, 3‑dione (FBID) molecule was
synthesized by adding isatin and K 2 CO 3 to acetonitrile, followed by the addition of 4 …
synthesized by adding isatin and K 2 CO 3 to acetonitrile, followed by the addition of 4 …
Synthesis, spectroscopic, crystallographic, quantum and molecular docking investigations of cis-4, 5-diphenylimidazolidine-2-thione
We present the synthesis and characterization of stereoselective thione. The synthetic
procedure includes readily available starting materials and minimum side products. The …
procedure includes readily available starting materials and minimum side products. The …
Study of new carbonitrile as an anti-muscular dystrophy agent: crystal, vibrational spectroscopy, molecular docking, electronic and intermolecular interaction …
A Ramalingam, C Duraisamy, H Louis… - Journal of Molecular …, 2024 - Elsevier
Muscular dystrophy, a genetically induced and highly lethal disease, necessitates urgent
curative solutions. Many therapeutic drugs for this condition incorporate heterocyclic …
curative solutions. Many therapeutic drugs for this condition incorporate heterocyclic …
Synthesis, crystallographic and spectroscopic investigation, chemical reactivity, hyperpolarizabilities and in silico molecular docking study of (Z)-2N-(tert‑butylimino) …
FZ Boudjenane, F Triki-Baara, N Boukabcha… - Journal of Molecular …, 2023 - Elsevier
This study presents the results related to the synthesis of (Z)-2N-(tert‑butylimino)-3N'-(4-
methoxyphenyl) thiazolidin-4-one (TMTh) and its characterization by X-ray diffraction and …
methoxyphenyl) thiazolidin-4-one (TMTh) and its characterization by X-ray diffraction and …
[PDF][PDF] A novel imidazole-based azo molecule: synthesis, characterization, quantum chemical calculations, molecular docking, molecular dynamics simulations and …
Context Today, the treatment or prevention of cancer, which is one of the most important
causes of death, has a very important place. On the other hand, the discovery of new …
causes of death, has a very important place. On the other hand, the discovery of new …
A novel imidazole-based azo molecule: synthesis, characterization, quantum chemical calculations, molecular docking, molecular dynamics simulations and ADMET …
Context Today, the treatment or prevention of cancer, which is one of the most important
causes of death, has a very important place. On the other hand, the discovery of new …
causes of death, has a very important place. On the other hand, the discovery of new …
Study of new p-tolylpiperidin-4-one as an anti-Parkinson agent: Synthesis, spectral, XRD-crystal, in silico study, electronic and intermolecular interaction investigations …
A Ramalingam, T Arumugam, A Sagaama… - Materials Chemistry and …, 2024 - Elsevier
This study thoroughly investigated the potential of using 3, 3-dimethyl-2, 6-di-p-tolylpiperidin-
4-one,(DMeTP) as an anti-Parkinson medicine against Parkinson's disease. To accomplish …
4-one,(DMeTP) as an anti-Parkinson medicine against Parkinson's disease. To accomplish …
Exploring Pyrimidine-Based azo Dyes: Vibrational spectroscopic Assignments, TD-DFT Investigation, chemical Reactivity, HOMO-LUMO, ELF, LOL and NCI-RDG …
Theoretical computations of pyrimidine-based azo dyes were performed by the DFT
approach using the B3LYP/6− 31G (d, p) basis set. The molecules were optimized based on …
approach using the B3LYP/6− 31G (d, p) basis set. The molecules were optimized based on …
Synthesis, molecular structure, Hirshfeld surface analysis, NCI-RDG, spectral characterization analysis, nonlinear optical properties, and in silico molecular docking of …
S Smati, A Djafri, K Menad, N Boukabcha… - Journal of Molecular …, 2024 - Elsevier
Abstract (E)-3-(3-(2-methoxyphenyl)-4-methylthiazol-2 (3H)-ylidene) benzo [4, 5] imidazo [1,
2-c] thiazole-1 (3H)-thione (EMBIT) was synthesized and studied thoroughly by means of X …
2-c] thiazole-1 (3H)-thione (EMBIT) was synthesized and studied thoroughly by means of X …
Synthesis, crystal structure, Hirshfeld surface analysis, computational investigations and molecular docking studies of (Z)-3-N-(methyl)-2-N'-(4-methoxyphenylimino) …
Thiazolidinones, widely utilized as a framework for synthesizing diverse molecules,
demonstrate pharmacological activity and contribute to the creation of compounds with …
demonstrate pharmacological activity and contribute to the creation of compounds with …