Comparative anti-Diabetic potential of phytocompounds from Dr. Duke's phytochemical and ethnobotanical database and standard antidiabetic drugs against diabetes hyperglycemic target proteins: an in silico validation

In the current investigation, the antidiabetic potential of 40 phytocompounds from Dr. Dukes phytochemical and ethanobotanical database and three antidiabetic pharmaceuticals from the market comparatively validated against hyperglycemic target proteins. Silymarin, proanthocyanidins, merremoside, rutin, mangiferin-7-O-beta-glucoside, and gymnemic acid exhibited good binding affinity toward protein targets of diabetes among the 40 phytocompounds from Dr.Dukes database over three chosen antidiabetic pharmaceutical compounds. Further these phytocompounds and sitagliptin are validated for its ADMET and bioactivity score to screen its pharmacological and pharmacokinetics properties. Silymarin, proanthocyanidins, rutin along with sitagliptin screened for DFT analysis found that phytocompounds have great Homo-Lumo orbital energies over commercial pharmaceutical sitagliptin. Finally, four complexes of alpha amylase-silymarin, alpha amylase-sitagliptin, aldose reductase-proanthocyanidins, and aldose reductase-sitagliptin screened for MD simulation and MMGBSA analysis, results shown that the phytocompounds silymarin and proanthocyanidins have strong affinities for binding to the binding pockets of alpha amylase and aldose reductase respectively over antidiabetic pharmaceuticals. Our current study proven proanthocyanidins and silymarin act as novel antidiabetic compounds toward diabetic target protein but it require clinical trial to evaluate its clinical pertinence toward diabetic target proteins.Communicated by Ramaswamy Sarma

Automated summary

In this study, the antidiabetic potential of 40 phytocompounds and three antidiabetic pharmaceuticals was compared and validated against hyperglycemic target proteins. Several phytocompounds showed good binding affinity towards diabetes-related proteins and exhibited better pharmacological and pharmacokinetic properties compared to the pharmaceuticals. DFT analysis revealed that these phytocompounds had higher orbital energies than the commercial drug. MD simulation and MMGBSA analysis indicated that phytocompounds had stronger affinities for binding to the target proteins than the antidiabetic pharmaceuticals. The study proved that proanthocyanidins and silymarin act as novel antidiabetic compounds, but clinical trials are needed to evaluate their clinical relevance.