Discovery and Exploration of Small Molecule Binders for CT83: Computational Insights from Homology Modeling, Virtual Screening, MD Simulations, Interaction Fingerprint, and Network Communications.

ABSTRACT: Kita-Kyushu lung cancer antigen-1 (KK-LC-1), also known as CT83, is a member of the cancer/testis antigen (CTA) family and has emerged as an important target for cancer therapy. Its expression is typically restricted to certain cancers, including nonsmall cell lung cancer, gastric cancer, triple-negative breast cancer, and testicular tissues, making it an attractive candidate for targeted drug development against cancer cells. We identified several new small molecules using PubChem chemical property searches, Lipinski rule-based filtration, virtual screening, molecular docking, and molecular dynamics (MD) simulations, with reference to the compound Z839878730 reported in the literature. The selected molecules were CID24326943, CID24459131, CID46375999, CID46533890, and CID55836895. MD simu

SUBMITTER: Dewaker V 

PROVIDER: S-EPMC12163856 | biostudies-literature | 2025 Jun

REPOSITORIES: biostudies-literature