Predicting ADME and Molecular Docking Analysis of Andrographis paniculata and Strobilanthes crispus Chemical Constituents Againts Antidiabetic Molecular Targets

Abstract

Andrographis paniculata and Strobilanthes crispus are two medicinal plants from Acanthaceae family, known to have antidiabetic activity. This study aimed to investigate the molecular interaction of A. paniculata and S. crispus phytochemical constituents with various macromolecular targets of antidiabetic agent through molecular docking. Nineteen A. paniculata and twenty S. crispus chemical constituents were docked to four macromolecular targets of antidiabetic agent by using AutoDock Vina in PyRx. The results revealed that compounds from A. paniculata that have the best binding affinity protein targets was 19-tripenhyl isoandrographolide to glucokinase (-10.4 kcal/mol), Dipeptidyl peptidase 4 (DPP4) (9.3 kcal/mol) and α-glucosidase (-8.8 kcal/mol), and andrographolactone to Protein Tyrosin Phosphatase1B (PTP1B) (-9.5 kcal/mol). Whereas compounds in the S. crispus derivatives that have the best binding affinity were stigmasterol to glucokinase (-9.9 kcal/mol), rutin to DPP4 (-9.7 kcal/mol), lupeol to α-glucosidase (-8.8 kcal/mol) and luteolin to PTP1B (-8.8 kcal/mol). The differences between the two plants were due to the differences in compounds in each of the plants as well as differences in target proteins. Other than that, profile of absorption, distribution, metabolism, and excretion (ADME) predictions are very important because they play a critical role in assessing the quality of potential clinical candidates for a new drug. Compounds with best binding energy that showed good ADME properties were andrographolactone, stigmasterol, lupeol and luteolin. Deoxyandrographolide was predicted to have the best ADME properties, however its affinity to target proteins was lower than native ligands.