In silico molecular design phytoconstituents of Syzygium cumini (Indian Plum) as an antidiabetic scaffold

Abstract

Insufficient insulin production results in hyperglycemia, a metabolic disorder known as diabetes mellitus (DM). The medical establishment still struggles to treat DM effectively and without side effects. As a result, there is an increase in demand for natural remedies with antidiabetic properties and few negative effects. The plant Syzygium cumini, which is used in traditional herbal medicine, is thought to have a variety of pharmacological properties. It also contains various additional chemical components in addition to terpenoids, tannins, anthocyanins, flavonoids, and other phenolic compounds. It has been hypothesized that S. cumini has antidiabetic characteristics because of the plant\'s high polyphenol and flavonoid content. The main aim of the current study was In silico test of the antidiabetic effects of various polyphenol-rich compounds such as anthocyanin (1), delphinidin (2), malvidin (3), petunidin (4), ellagic acid (5), gallic acid (6), myricetin (7), kaempherol (8), quercetin (9), betulinic acid (10), caffeic acid (11) and ferulic acid (12) from S. cumini against many targets related with DM to investigate the antidiabetic effect and prediction of the binding mode using molecular docking studies. These phytochemicals were chosen using computational techniques, and their ability to inhibit α-amylase was tested. These phytoconstituents have shown a lower α-amylase inhibitory activity capacity than voglibose. These phytochemicals additionally showed high binding energies, hydrogen bonds, and protein-ligand interactions. Additionally, these phytoconstituents\' ADMET characteristics met the safety requirements. As a result, S. cumini might be effective in the treatment of DM. The possible bioactive compounds discovered in this study could be used to develop diabetes-led medications. Serum levels of triglycerides and total cholesterol were also markedly decreased. The findings suggest that S. cumini may have pharmacological promise as a natural antidiabetic drug. The design and development of powerful, multi-functional candidate medications with few side effects for DM treatments can make use of this information.