In Silico Drug-Likeness/ADME-T Studies and Molecular Docking of Compounds from Tephrosia bracteolata Leaves against some Targets of Diabetic Complications
Abstract
Diabetes mellitus often leads to severe complications such as neuropathy, nephropathy, and retinopathy primarily due to hyperglycemia. Identifying and targeting the molecular mechanisms underlying these complications is crucial for developing effective therapeutic strategies. This study focused on molecular docking and drug-likeness/ADME-T tests of some compounds (Myo-Inositol, 2-methoxy-4-vinyl phenol, 1-D-thioglucitol, and 4-Piperidone) identified through GC-MS analysis of Tephrosia bracteolata leaves. These compounds were docked against key molecular targets associated with diabetic complications, such as Angiotensin Converting Enzyme (ACE), Dipeptidyl-Peptidase IV (DPP-IV), Sodium-Glucose Co-transporter-2 (SGLT-2), Aldose reductase (AR), and Alpha-amylase (α-amylase). 3D Structures of the compounds were obtained from the Protein Data Bank. The SDF structures of the ligands were obtained from the PubChem database. Site-specific auto-docking was carried out, and the binding affinities (Kcal/mol) were determined using AutoDock Vina. Drug-likeness and ADME-T analyses of the ligands were carried out using the SwissADME Tool. The docking results revealed that methoxy-4-vinyl phenol exhibited strong binding affinities towards ACE, DPP-IV, SGLT-2, and AR, while Myo-Inositol exhibited strong binding affinity towards α-amylase. ADME-T analysis revealed that the compounds possess favorable ADMET profiles. It was concluded that the compounds, after further in vitro and in vivo…
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