Bahia Abdelfattah

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...

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%),...

Chemical Characterization, Storage Stability, and In Vitro Antioxidant, Antimicrobial, Anti-inflammatory, and Anti-tyrosinase Activities of Dittrichia viscosa Leaf Essential Oil from Northern Morocco

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.