In Silico Molecular Docking Studies of Synthesized Zinc Oxide Nanoparticles using Caspace-3 Complexed with Isatin Sulfonamide as Anti-Cancer Agents

This study synthesized the novelZinc oxide nanoparticles (ZnO NPs) from the medicinal plant Lagerstroemia indica and for the first time performed the molecular docking of synthesized ZnO-NPs with Caspace-3 to predict the anticancer potential of the synthesized nanoparticles. An absorption peak of 302 nm obtained in the Ultraviolet-Visible (UV-Vis) spectroscopy confirmed the formation of ZnO. The X-Ray Diffraction (XRD) analysis confirmed the formation of hexagonal wurtzite structure with high crystallinity having particle size of 19.66 nm. The Scanning Electron Microscope (SEM) with Energy Dispersive Spectroscopy (EDS) micrograph confirms the purity of ZnO compound. The weight percentage and atomicity of Zn and O were found to be 77.06, 45.11 and 22.94, 54.89 respectively which matched to bulk ZnO weight percentage (80 for Zn and 20 for O). The Fourier Transform Infrared (FTIR) spectroscopy obtained strong absorption bands in the range of 459-488 cm-1 corresponding to Zn-O bond stretching. In silico molecular docking simulations on the crystal structure of Caspace-3 was performed to analyze the anti-cancer activity of ZnO-NPs and to determine the physiochemical and binding affinities of the synthesized ZnO-NPs against Caspace-3 (apopain or cpp32) in complex with an isatinsulfonamide inhibitor (pdb id: 1gfw) using LibDock module which may improve the quality of drug design in future work In-Vivo.