Pharmacokinetic and ADMET Properties of Bio Actives from Catharanthus roseus and its Associated Molecular Docking Against Thioredoxin-Interacting Protein and Protein Tyrosine Phosphatase 1B for Management of Type 2 Diabetes

Catharanthus roseus Linn., often known as Shadabahar, is a medicinal herb whose leaf extract has traditionally been used to prevent type 2 diabetes. The study’s objectives were to identify lead small molecules as diabetic medications phytocompounds using molecular docking, as well as to determine the bioactive pharmacokinetics of plants and ADMET (absorption–distribution–metabolism–excretion–toxicity) characteristics. In silico analysis of ADMET properties of four phytocompounds and a common synthetic medicine using PkCSM software, as well as receptor-ligand binding energy along with interaction studies through molecular docking for phytocompounds found in Catharanthus roseus Linn. on tyrosine phosphatase 1B or TP1B (PDB ID: 2BGD) followed by Thioredoxin interacting protein or TXNIP (PDB ID: 4LL1) as a causative agent for T2D was done. The molecular docking was carried out using AutoDock 4.2 to determine the optimal binding affinity & energy. The molecular interaction was visualised using the molecular graphics laboratory (MGL)/ Chimaera X tool. Petunidin, Hirsutidin, Catharanthine, and Vindoline from Catharanthus roseus & Rosiglitazone demonstrated satisfactory findings on the numerous parameters used to evaluate the ADMET qualities.The molecular docking revealed that Hirsutidin had a lower binding energy (-7.62 Kcal/mol) on the TP1B receptor than Catharanthine on the TXNIP receptor (-5.8 Kcal/mol) when compared with synthetic medicines Rosiglitazone which had binding energy (-7.12 Kcal/mol) & (- 4.75 Kcal/mol) on the TP1B and TXNIP receptors. Finally, the predictions indicated that Hirsutidin or Catharanthine might represent a promising lead option for T2D prevention. It is proposed that the current prediction be validated with experimental toxicology & pharmacological assays in the future.