The Main Chemical Constituents Responsible for the Antidiabetic Properties of the Datura Metel L Plant. Decryption and In-silico Investigations

Abstract

Datura metel L. stands out as a significant medicinal plant in the Solanaceae family, celebrated for its extensive range of pharmacological properties. This research delved into exploring the antidiabetic potential of Datura metel L. through computational methodologies such as Reverse Docking, ADMET, and Molecular Dynamics. The study focused on various diabetes-associated proteases, including 3A4A (isomaltase from Saccharomyces cerevisiae), 1OOB (alpha-glucosidase A), 3AJ7 (isomaltase from Saccharomyces cerevisiae), 6TTM (Hyoscyamine 6-hydroxylase), and 6TTO (N-terminally truncated hyoscyamine 6-hydroxylase). The results of Reverse Docking showed that each molecule targeted a specific protein, promoting the use of the essential oil from this plant in the therapeutic domain. The identified complexes 6TTO-M9, 1OBB-M11, 3AJ7-M3, and 6TTM-M2 were deemed the most promising, a conclusion supported by Molecular Dynamics. Furthermore, toxicity assessments based on the ADMET method confirmed that these complexes exhibited minimal toxicity, suggesting a potentially safe therapeutic pathway. Additionally, these complexes adhered to Lipinski's five rules.