Deciphering the toxicological and computational assessment of Verbascum yemenese.: Integrating phytochemistry and bioinformatics tools

This study explores the phytochemical composition and biological activities of Verbascum yemenense, a plant known for its medicinal properties. The plant extract revealed a rich presence of bioactive compounds that exhibited significant antioxidant properties against free radicals. The enzyme inhibition potential was particularly notable against cholinesterases (AChE: 2.56 mg GALAE/g; BChE: 1.98 mg GALAE/g), and tyrosinase (87.94 mg KAE/g), α-glucosidase suggesting potential therapeutic applications in neurodegenerative diseases, skin disorders and diabetes. Molecular docking studies and Molecular Dynamics simulations, providing insights into the interaction mechanisms of the identified compounds with the target proteins. Molecular docking studies revealed high binding affinities of the phytoconstituents, with compounds like VY4 and phyllanthusol-A (VY15) showing substantial docking scores against AChE (−9.840 kcal/mol) and BChE (−9.853 kcal/mol), respectively. For instance, the RMSD values during the MD simulations for compound VY17 in the AML complex showed a stable conformation, fluctuating within a range of 0.75 Å to 1.75 Å, indicating a strong and consistent interaction with the enzyme. MESP studies highlighted VY17's distinctive electrostatic features, notably a pronounced electronegative region, which might contribute to its binding efficiency. These findings suggest that V. yemenense is a promising candidate for developing novel therapeutic agents. •Methanolic extract of Verbascum yemenense reveals a high content of bioactive compounds, particularly phenolics, and flavonoids, which play a significant role in the plant's medicinal properties.•The plant extract showcases notable antioxidant activities and demonstrates strong inhibitory effects on enzymes such as cholinesterases and tyrosinase, suggesting potential benefits for neuroprotective and dermatological applications.•Advanced computational analyses, including molecular docking and MD simulations, indicate potent binding affinities of V. yemenense phytochemicals to target enzymes, reinforcing the extract's potential for therapeutic use.•The combined phytochemical and computational findings highlight Verbascum yemenense as a promising source for developing new therapeutic agents, especially for managing neurodegenerative diseases and diabetes.