Validation of NGSand Multi-omics Approach for Active Site Identification CDK2-Associated Protein 1; Oral Cancer

This study investigates the role of Cyclin-Dependent Kinase 2-Associated Protein 1 (CDK2AP1) in oral cancer, utilizing a multidisciplinary approach encompassing structural analysis, domain identification, molecular docking, Next-generation Sequencing (NGS) such as CATH classification, and STRING network enrichment analysis. The Protein Data Bank (PDB) entry 2KW6 provides the three-dimensional structure of CDK2AP1, serving as the primary dataset. Structural analysis reveals intricate hydrogen bonding patterns and domain organization within CDK2AP1, indicative of its molecular architecture and stability. Domain identification identifies distinct functional units within CDK2AP1, highlighting its multifaceted role in oral cancer progression. Active site residue identification uncovers critical residues involved in protein-ligand interactions, presenting potential therapeutic targets. Molecular docking simulations predict putative binding interactions between CDK2AP1 and molecular interactions of three chemotherapy drugs, namely Hydroxyurea, Fluorouracil, and Cisplatin, using molecular docking simulations. Autodock scores were calculated to assess the binding affinity of these drugs to their respective targets. Hydroxyurea, with an Autodock score of -8.3, is a medication used in the treatment of various cancers by inhibiting ribonucleotide reductase, thereby halting DNA synthesis and cell proliferation. Fluorouracil, with an Autodock score of -1.3, functions as an antimetabolite by inhibiting thymidylate synthase, disrupting DNA synthesis, and cell division. Cisplatin, with an Autodock score of -7.1, forms cross-links in DNA, preventing cell division and inducing apoptosis in cancer cells, unveiling potential mechanisms of action and signaling pathways implicated in oral cancer development. Overall, these findings deepen our understanding of CDK2AP1's involvement in oral carcinogenesis and underscore its potential as a therapeutic target for improving patient outcomes.