Virtual perspectives of sanguinarine on cancer prevention and treatment through molecular dynamic study.

Abstract

Cancer prevention involves resisting cancer development at initial stages, retarding angiogenesis and initiating cancer cell apoptosis. Through the use of virtual screening, binding free energy calculations, and molecular dynamics simulations, we were able to identify compounds with potential anticancer activity."During the virtual screening process, compounds with promising drug-like properties were chosen using the Lipinski rule of five, and their binding affinities were evaluated by docking studies. In-silico activity of six different phytochemicals against established cancer specific proteins (NF-kB, p53, VEGF, BAX/BCl-2, TNF-alpha) were performed out of which p53, VEGF, BCl-2 has shown significant results. Sanguinarine has shown good docking score of -9.0 with VEGF and - 8.8 with Bcl-2 receptor and has been selected for molecular dynamics simulation. The results of Molecular Dynamics Simulations (MD) studies showed that RMSD and RMSF values of sanguinarine within an acceptable global minima (3-5.5 Å) for p53, VEGF, BAX/BCl-2. The computational models employed in this study produced important insights into the molecular mechanisms via which Sanguinarine prevents cancer by acting against p53, VEGF, and BCl-2 and by blocking the angiogenic, apoptotic, and proliferative pathways involved in the formation of cancer. The results suggest that the pharmacological activity of the selected phytomolecule (sanguinarine) is a promising avenue for cancer prevention.

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