In silico analysis of BDNF (brain-derived neurotrophic factor) with active components from Coronopus didymus and Parthenium hysterophorus for potential treatment of obesity.

Abstract

Obesity is a multifactorial disorder that results from complex interactions among environmental, behavioral, psychological, and genetic determinants. Brain-derived neurotrophic factor (BDNF) plays a key role in appetite regulation, energy homeostasis, and body-weight control. Alterations in BDNF signaling have been implicated in obesity susceptibility. Coronopus didymus and Parthenium hysterophorus are used in traditional medicine for the treatment of inflammatory conditions, hyperlipidemia, and cancer. However, the molecular basis of their putative metabolic effects remains not sufficiently defined. In this study, structure-based molecular docking (AutoDock Vina v1. Loos (2025) 2. Siddiqui et al. (2023) 7) was used to assess the binding of (Kumar et al., 2022 26) phytoconstituents from these species to mouse and quail BDNF. Laurifolin (flavonoid), oleanolic acid, and terpenoid R5 exhibited the most favorable predicted binding affinities, with docking scores of -(Siddiqui et al., 2023 7).8 and -(Siddiqui et al., 2023 7).5 kcal/mol (laurifolin), -8.0 and -(Siddiqui et al., 2023 7).6 kcal/mol (oleanolic acid), and - 9.1 and - 8. Siddiqui et al. (2023) 7 kcal/mol (terpenoid R5) for mouse and quail BDNF, respectively. Subsequent molecular dynamics simulations (Schrödinger Release 2019-4) supported the stability of ligand-protein complexes and indicated dynamic flexibility during simulation; notably, laurifolin and terpenoid R5 displayed the most stable interaction profiles with mouse and quail BDNF, respectively. Collectively, these results report three phytochemicals as candidate BDNF-binding compounds and suggest their potential implications for the treatment of obesity.

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