In silico screening of inhibitors for PLK1 from natural sources using SwissDock software for colorectal carcinoma

• Main Authors: Nivetha, T., Monisha, M., Paramasivam, Gokul
• Format: Conference Proceeding
• Language: English
• Subjects: Affinity; Amino acids; Anticancer properties; Binding; Cancer; Kinases; Ligands; Molecular docking; Proteins; Residues
• ISSN: 0094-243X; 1551-7616
• DOI: 10.1063/5.0177042

Using SwizzDock, in-silico testing of chemicals generated from natural sources that have shown anticancer effects can be used to find appropriate inhibitor molecules for Polo-Like Kinase 1 (PLK1). Materials and Methods: The study examined 52 samples. From the NCBI - PubChem databases, the 3D structures of 50 natural chemicals and 2 reference compounds were obtained. The LigPrep wizard of the Schrodinger suite was used to create the ligand molecule. The potential interactions between the target protein and the small molecule were predicted using SwissDock. The docking stance was forecast using UCSF Chimera. In PyMOL, Protein-Ligand Interaction Profiler (PLIP), and Discovery Studio Visualizer, compounds with improved hits were studied, tabulated, and scored, respectively. Results: After molecular docking studies, it is discovered that natural substances Psammaplin A, Roscovitine, and Teniposide have higher binding affinities than the reference inhibitor Wortmannin. When compared to Benzolactam, another reference inhibitor, the residue interactions are also comparable to one another. The PLK1 amino acid residues and the discovered drugs interacted well and exhibited high binding affinities. Future studies for the development of fresh anticancer medications can take into account these inhibitors.