Anti-diabetic Inhibitory Effect of Identified Phytochemicals in Ziziphus spina-christi on alpha-Amylase: In silico Screening Approach

Abstract

Diabetes Mellitus is a metabolic disorder characterised by persistent high concentration of blood glucose. Its progression results in health complications like neuropathy, retinopathy, nephropathy, pathology of other cell or tissue types of the body and death. Ziziphus spina-christi is a recognised plant for its nutritive and medicinal values. The aim of the study was to screen various identified phytochemicals in Ziziphus spina-christi on alpha-amylase which is an anti-diabetic drug target through in silico approach. A library of identified phytochemicals of Ziziphus spina-christi from literature search was built by downloading the compounds from PubChem. The hits were screened for their drug likeness and pharmacokinetics using the Swiss ADME predictor. The suitable hits from the drug likeness were docked with amylase using Autodock vina and molecular interactions visualized with Discovery studio visualizer. Fifteen compounds in the library were selected based on the Lipinski rule. Jujubogenin-amylase complex had the lowest binding energy of - 8.9 Kcal/mol, followed by maslinic acid, and (+)-Catechin cianidanol complexes with binding energies -8.5 and -8.4 Kcal/mol respectively. All the fifteen phytochemicals that did not violate the Lipinski drug likeness rule had better binding affinity for amylase compared to the clinically approved Acarbose with a binding energy of - 7.3 Kcal/mol. Hence, this investigation on the bioactive compounds from Ziziphus spina-christi especially Jujubogenin suggests its potential inhibitory activity on alpha-amylase for diabetes treatment.