In-silico discovery of antidiabetic drug potential of <i>Balanites aegyptiaca</i> leaf’s phenolic compounds

Abstract

<i>Balanites aegyptiaca</i> leaf is very effective in managing diabetes and rich in phenolic compounds. However, the modes of action of the phytochemicals are mainly unknown. Thus, the present in silico drug discovery study on some phenolic compounds was designed to evaluate potential mechanisms of action of the antihyperglycemic phytochemicals of <i>B. aegyptiaca</i> leaf extract. The study deployed in silico drug-like studying techniques such as; predicted activity spectra of substances (PASS), molecular docking, prediction of adsorption, distribution, metabolism, excretion, and toxicity (ADMET), Lipinski’s rule of 5 (PLOP). The study reveals six compounds with good drug-like properties: cLogp, hydrogen bond donor/acceptor (<5/ < 10), and molar refractivity. In addition, ADMET and drug properties like kinase inhibitors, ion channel modulators, and nuclear receptors were positive for the compounds. Each phenolic compound showed one or more antidiabetic activities like insulin promoter, insulin sensitizer and inhibitors of α-amylase and α-glucosidase. Docking result predicted that the phenolic compounds inhibited either α-amylase or α-glucosidase while one of the compounds; 2-methoxy-4-(1-propenyl)-phenol inhibited both α-amylase and α-glucosidase with binding energies of -4.4 and -4.2 kcal/mol against -3.8 and -4.8 kcal/mol by Acarbose. The study revealed that phenolic compounds from <i>B. aegyptiaca</i> leaf possessed drug-like properties, including the ability to interact with α-amylase and α-glucosidase, a vital target protein in the management of diabetes mellitus. The data from the in silico study is a step toward the pharmaceutical discovery of the antidiabetic drug potential of <i>B. aegyptiaca</i> leaf.