Exploring <i>Brassica oleracea var. botrytis</i> Leaf Compounds for Diabetes Treatment: A Docking and Molecular Dynamics Study

ABSTRACT Efforts to discover novel therapeutic interventions for diabetes mellitus (DM) have spurred interest in natural reservoirs, such as Brassica oleracea var. botrytis (cauliflower) is a promising candidate owing to its diverse phytochemical profile. This study aimed to unravel the therapeutic efficacy of phytochemicals derived from Brassica oleracea var. botrytis leaves for DM management, employing a computational paradigm. Thirteen distinct phytochemicals were subjected to molecular docking against five pivotal proteins implicated in DM pathogenesis. Noteworthy, binding affinities were observed for Kaempferol 3‐sophoroside 7‐glucoside and Quercetin 3‐sophoroside‐7‐glucoside across multiple targets. Quercetin, which is characterized by favorable drug‐like attributes, was singled out for further scrutiny. Furthermore, ADMET profiling highlighted the advantageous pharmacokinetic properties of quercetin. Molecular dynamics (MD) simulations were conducted to assess the stability and binding interactions of quercetin with the α‐amylase target protein, revealing dynamic insights into their molecular interplay. These simulations elucidated the intricate dynamics governing the quercetin‐α‐amylase complex, highlighting its potential as a therapeutic agent for DM. These findings underscore the potential therapeutic value of Brassica oleracea var. botrytis leaf phytochemicals, particularly quercetin, as prospective antidiabetic agents, providing valuable insights for subsequent drug development endeavors and the exploration of natural products in mitigating DM and allied metabolic conditions.