CEP55 Inhibitor: Extensive Computational Approach Defining a New Target of Cell Cycle Machinery Agent

Purpose: Centrosomal protein 55 (CEP55) is a pivotal protein for cytokinesis during cell division.This study aimed to provide a comprehensive information about the CEP55 gene, including itsexpression pattern in several cancer types, conduct functional domain analysis across species,and perform a computational approach for potential inhibitors of CEP55.Methods: The expression levels of CEP55 in different cancers were analyzed using the Oncomineand TCGA databases. Evolutionary analysis of the CEP55 gene in various species was performedusing MEGA-X software. Molecular docking analysis was used to screen the binding affinity ofseveral natural products on CEP55–ALIX binding interaction.Results: High CEP55 expression was observed in 16 datasets of different cancer types. The highexpression of the CEP55 protein was associated with worse outcomes in cancer treatments.Phylogenetic and evolutionary analyses revealed that the amino acid residues essential forCEP55 binding and localization were mostly conserved across vertebrates. Seventeen plantbasedcompounds were docked against the CEP55 protein to determine their binding affinitiesand illustrated specific sites of interaction for predicting novel protein–drug interactions.Flavanol compounds epigallocatechin gallate and catechin possessed superior binding affinityto all other compounds owing to the substitution of gallic ester or hydroxyl groups on the C3position.Conclusion: This study provides comprehensive information about the CEP55 gene and insightsfor designing potent inhibitors against CEP55 signaling.