Fig. 6
From: Sulfide regulation and catabolism in health and disease
Rational drug design approaches. Drug screening begins with the identification and validation of disease targets, including proteins, nucleic acids, and other biomacromolecules. The small molecule library can be sourced from natural products, endogenous bioactive substances, existing drugs, or high-throughput screening. Structure-based drug design involves receptor-based molecular docking or ligand-based pharmacophore modeling to identify lead compounds. These leads are optimized using bioisosterism, prodrug strategies, and QSAR/3D-QSAR, followed by in silico ADMET (absorption, distribution, metabolism, excretion, toxicity) predictions and PBPK simulations for preclinical evaluation. Promising candidates are then advanced to clinical. Created with BioRender.com
