In vitroanalysis and molecular docking of gas chromatography-mass spectroscopy fingerprints of polyherbal mixture reveals significant antidiabetic miture

Abstract

Background: One of the treatment goals for type II diabetes is to keep blood sugar to normal and inhibition of carbohydrate metabolizing enzymes represents a therapeutic strategy to achieve this aim. While medicinal plants possess a useful resource for therapeutics, combining plants of different species is believed to have a better pharmacological effect. Aim and Objectives: This study reported the antidiabetic potential, in-vitro and in-silico, of a polyherbal mixture which is a combined ethanol extract of Vernonia amygdalina, Allium sativum, and Ocimum gratissimum (which are plants native to tropical Africa). Materials and Methods: The study identified and quantified the phytochemicals present in the extract, its antioxidant and antidiabetic potentials were investigated. Also, the bioactive compounds present in the mixture were profiled with gas chromatography-mass spectroscopy (GC-MS). The resulting compounds were screened for their binding potential into the active site of alpha-glucosidase using consensus scoring molecular docking strategy. Results: The polyherbal mixture was abundant in phenols flavonoids and sterols. Apart from scavenging DPPH radicals, the extract also inhibited alpha-amylase and alpha-glucosidase with better IC50 values of 106.22μg/ml and 128.60μg/ml respectively than the reference drug, acarbose. Out of the bioactive compounds present in the mixture, stigmasterol, gamma-sitosterol, and tocopherol ranked top and are good binders of alpha-glucosidase. It was observed that these compounds possessed better ADMET and drug-like properties than standard acarbose. Conclusion: These features are indicative that the polyherbal mixture of Vernonia amygdalina, Allium sativum, and Ocimum gratissimum contain in part bioactive compounds that can be used for the management/treatment of type II diabetes.