Identifying promising anticancer Sulforaphane derivatives using QSAR, Docking, and ADME studies

In cruciferous vegetables such as broccoli, sulfur-rich isothiocyanates, most notably sulforaphane (SFN), has shown anti-cancer properties, including cell cycle regulation, inducing apoptosis, and metastasis. Sulforaphane is a natural antioxidant that regulates several signal transduction pathways controlling oxidative stress, cellular defense, cardiovascular disease. This paper attempts to elucidate the drug-like SFN derivative through computational methods, molecular docking, Quantitative Structure-Activity Relationship (QSAR), absorption, distribution, metabolism, excretion (ADME) analysis. From our studies, we can conclude phenylethyl isothiocyanate (PEITC) therapeutic potential out of small set 7 derivatives. It confirmed lead-like compound by testing QSAR descriptors, Dragon consensus score 2. PEITC also proves be bioavailable derivative, it predicted have high gastrointestinal absorption (GIA) blood-brain barrier (BBB) permeability. addition, in optimal range for 5 6 bioavailability properties proposed Abbot Bioavailability Score1. Lastly, from docking had highest average binding affinity overall, meaning holds vital role cancer prevention mechanisms.