Drug discovery is an important research area to improve human health. Currently, treatment of gastrointestinal stromal tumors (GISTs) is unsuccessful due to drug-resistance, hence, there is a demand for alternatives. Often, there is limited time available for toxicological assessments and a lack of safer drugs. But, it is possible to identify new drugs from existing approved drugs possessing another medical application. In this molecular docking study on the selected antifungal and antineoplastic drugs were performed against against GISTs based on docking affinity of human platelet-derived growth factor receptor alpha (PDGFRA) with these drugs to identify a suitable PDGFRA inhibitor for saving the time required for toxicity screening. The protein and ligand-binding affinity were investigated for five FDA approved antineoplastic and thirty-six antifungal drugs against PDGFRA using the AutoDock (AD) and AutoDock Vina (ADV) open-source software. Based on docking score and inhibition constant (Ki), Itraconazole was predicted as a better PDGFRA inhibitor among all the computationally tested drugs.
Molecular Docking, GIST, PDGFRA, Itraconazole, Antifungal, Antineoplastic