H. A. Abd El-Lateef

Nano route with DFT, docking studies, ADMET, and SAR of a pyran-functionalized pyrimidine scaffold as a potent Rhizoctonia solani

Numerous plant infections known as phytopathogenic fungi are responsible for a broad range of agricultural illnesses. Recent research focuses on developing, synthesizing, and evaluating pyran-linked pyrimidine hybrids as potential antifungals. In this study, the target hybrids of the pyran-functionalized pyrimidine sca...

Structural diversity of new mixed-ligand Ni(ii) complexes derived from ciprofloxacin and 2-methylbenzimidazole: synthesis, characterization, DFT insights, antimicrobial activity and DNA gyrase B (4DUH) docking

A set of mixed ligand nickel(ii) complexes, namely, NiAC ([Ni(CIP)(MIM)(OAc)]), NiPE ([Ni(CIP)(MIM)(H2O)]ClO4), and NiCL([Ni(CIP)(MIM)(H2O)2Cl]), derived from the combination of ciprofloxacin (CIP) and 2-methylbenzimidazole (MIM), were synthesized in high yields (85–88%) and characterized by various physicochemical as...

Design Strategies for Complex Hydrides AMg 3 H 9 (A = Tc, Ru, Rh) for Hydrogen Storage: A DFT Investigation

In this study, their structural, electronic, mechanical, and hydrogen storage properties were systematically examined using density functional theory (DFT). The hydrides were structurally optimized with a lattice parameter of 4.569 Å, 4.596 Å and 4.627 Å for TcMg 3 H 9 , RuMg 3 H 9 and RhMg 3 H 9 respecti...

Structural diversity of bidentate and tridentate pyrazole ligands: implications for catalysis and biological activity

Benzo[h]quinoline-based heterocyclic derivatives as Culex pipiens larvicidal candidates: synthesis, bioactivity, biochemical response, and in silico mechanistic insights.

Biochemical evaluation of triazinone 3 revealed significant reductions in acetylcholinesterase activity and in total protein, carbohydrate, and lipid contents compared with untreated larvae, indicating that larval mortality was accompanied by cholinergic disturbance and depletion of metabolic reserves.