QSAR and Structure Based Modeling of Marine Derived Anticancer Hymenialdisine Compounds

Abstract

Drug discovery research based on marine organisms is a big challenge. However, lack of facilities and competent human resources stand as a barrier on the way of research. More in-depth study especially on deep-sea natural products needs to be carried out to solidify the research on the potential for marine organisms to contribute to the future of drug discovery. The total drug discovery processes including collection of marine organisms, extraction, isolation, structure elucidation, biological assay and experimental screening as well as clinical trials is a very long journey and big challenge. Therefore, researchers pay a big attempt to design and discovery of synthetic congeneric leads by derivatizing the natural potent compounds. Therefore, In-silico High throughput screening based on QSAR and molecular docking has been attempted in the present study for the design and discovery of promising anticancer compounds considering existed marine sponge-derived hymenialdisine analogs which are protein kinase inhibitors having nanomolar activities against CDKs, Mek1, GSK 3β and CK1. It may crystallize crucial features for the design and discovery of promising anticancer HMD compounds which could be proposed for further synthesis and testing. QSAR and molecular docking analysis of HMD analogs are being carried out by freely accessible open source software which are very economical and potential in drug discovery attempt.