Oussama Khibech

Multiscale Computational Prioritization of Chromone-Based Acetylcholinesterase Ligands

Identifying acetylcholinesterase (AChE) ligands for Alzheimer’s disease research requires integrating molecular recognition with pharmacokinetic and safety considerations. Here, four designed chromone derivatives (M1–M4) were investigated to determine how conformational sampling and complementary molecular descriptors...

Novel Cu II and Cr III Triazole–Pyrazole Complexes: Synthesis, Structural Characterization, and Antibacterial Evaluation

A bidentate ligand 1‐methyl‐3‐(5‐methyl‐1H‐pyrazol‐3‐yl)‐1H‐1,2,4‐triazole ( L21 ), and transition‐metal complexes, [Cu(L21) 2 (NO 3 ) 2 ] ( 1 ) and [Cr 2 (L21) 4 (OH) 2 ](NO 3 ) 4 ( 2 ), were synthesized and characterized by single‐crystal X‐ray diffraction, FT‐IR, UV–vis spectroscopy, and high...

Chemical Profiling, Antifungal and Insecticidal Activities of Santolina chamaecyparissus L. Essential Oil: An Integrated Experimental and In Silico Study

Santolina chamaecyparissus L. essential oil (EO) was investigated for its chemical composition, antifungal and insecticidal activities, together with complementary molecular docking and ADMET analyses. GC–MS revealed a monoterpene-rich profile dominated by santolina triene (48.44%), α-pinene (14.05%), camphor (8.80%),...

Crystal Structure, Hirshfeld Surface Analysis, and Molecular Modeling of a Flexible Aliphatic β-Diketone with Potential Acetylcholinesterase Inhibitory Activity

Essential Oils and monoterpene binary mixtures as organic bioinsecticides against Callosobruchus maculatus: Bioassay, molecular docking, and dynamics insights

EO-based biofumigants for post-harvest protection of organic pulses support EO-based biofumigants for post-harvest protection of organic pulses, and males were more sensitive than females.

Multi-Target Bioactivity of Dittrichia viscosa Polyphenols: HPLC-ESI-MS Profiling, Antimicrobial Mechanisms, and Molecular Docking

D. viscosa is a promising source of bioactive phenolics for pharmaceutical and agrochemical development and is a promising source of bioactive phenolics for pharmaceutical and agrochemical development.

Integrated Computational Study Prioritizes Drug-like Para-Flavonoids as Candidate SARS-CoV-2 Mpro Inhibitors

Seven para-substituted flavonoid hybrids against the main protease (Mpro) are designed and M6 is prioritized as a computational lead requiring Mpro inhibition, antiviral, and cytotoxicity validation.