Shoaib Khan

Interrogating imidazo[2,1-b]thiazole-4-thiazolidinone hybrids as antidiabetic leads: molecular cartography, pharmacokinetic profiling and rodent therapeutic response.

Diabetes mellitus remains a major global health challenge, necessitating the development of new therapeutic agents targeting key enzymes involved in carbohydrate metabolism. In this study, ten novel imidazo-thiazole-thiazolidinone hybrids were designed, synthesized and their structural integrity was confirmed through 1...

Strategic development of benzimidazole-derived glycosidase modulators for antihyperglycemic intervention: a comprehensive medicinal study integrating molecular docking, biological evaluation, in vivo validation and pharmacokinetic assessment.

Current in silico drug discovery workflows largely rely on ligand-based screening and structure-based molecular docking to identify enzyme inhibitors, often overlooking dynamic biological contexts that influence drug efficacy and stability. Integrating multiscale computational modeling with experimental validation at e...

Computer-aided development of novel thiazolidinone–thiazole derivatives: multidimensional structure–activity relationships revealed by quantum chemical analysis, molecular docking and biological investigation

Design, synthesis, and computational assessment of bis‑oxadiazole ligands targeting α-amylase and α-glucosidase: DFT, docking, and ADME studies.

The combined experimental and computational results demonstrate significant structure-activity relationships within the bis-oxadiazole scaffold, identifying compound 10 as a promising lead candidate for further optimization as a dual enzyme inhibitor for diabetes management.