ABSTRACT
OBJECTIVE: To screen the selected phytochemicals against diabetes by docking studies in comparison with experimental analysis. METHODS: Ethanol crude extract was obtained from the leaves of C.intybus and its chemical compounds were identified using GC- MS. Docking studies were carried out for selected phytochemicals to find the binding affinity and H-bond interaction using Schrodinger suite. Dynamic simulations were carried out for protein-ligand complex up to 50ns using desmond OPLS AA forcefield and α- Amylase and α- Glucosidase assay were carried for the ethanolic extract to infer its inhibition. RESULTS: Four compounds were chosen for induced fit docking based on the docking score and glide energy obtained from GLIDE-XP docking. The compounds were docked with the protein target human aldose reductase (PDB ID: 2FZD) for checking the anti-diabetic nature. The molecular dynamics simulations were carried out for the most favorable compounds and stability was checked during the simulations. The ethanol extract exhibits significant α-amylase and α-glucosidase inhibitory activities with an IC50 value of 38µg and 88µg dry extract, respectively, and well compared with standard acarbose drug. The antimicrobial activity was also carried out for various extracts (Chloroform, Ethyl acetate, and Ethanol) of the same (C. intybus) screened against four selected human pathogens. Compared to other solvent extracts, ethanol and chloroform extracts show better inhibition and their minimal inhibitory concentration (MIC) value has been calculated. CONCLUSION: In silico studies and in vitro studies reveals that C. intybus plant compounds have more potent for treating diabetes.