Nano‐informatics Approach to Unravel the Intrinsic Interaction of Catharanthus roseus Fabricated Zinc Oxide Nanoparticles with Vindoline to Combat Diabetes

Abstract

An important aspect of the treatment of chronic cases of diabetes is the enhancement of insulin secretion with a decrease in intestinal glucose absorption. In this study, the prepared alcoholic Catharanthus roseus flower extract‐fabricated zinc oxide nanoparticles (FZNPs) were characterized by UV–vis spectrometer, dynamic light scattering (DLS), X‐ray diffraction (XRD), and fourier transform infrared spectroscopy (FTIR) instruments and antihyperglycemic properties were tested at the molecular level by the in silico method. The synthesis of FZNPs is possible, and the characterization report showed that they have maximum optical properties at 361 nm, a small grain size (15.68 nm), and negative zeta potential (hydrophilic nature). The nanoparticles have a hexagonal structure and are surrounded by several functional groups. The in silico result supports that zinc oxide and related structures, as well as Zn (II) diisophthalate and vindoline, have good ADMET properties. The Zn(II) diisophthalate lead interaction tested with alpha‐glucosidase and has a binding affinity of ‐6.3 kcal/mol, whereas vindoline and KATP binding affinity ‐7.4 kcal/mol. The synthesized FZNPs have the ability to inhibit alpha‐glucosidase targets and block the KATP ion channel of beta cells. The FZNPs have the ability to reduce intestinal glucose absorption as well as promote insulin secretion, so they can effectively manage the hyperglycaemic condition of patients.