Computational Study of Some HDAC Inhibitors

Abstract

The derivatives of dihydroquinoline carboxamide were docked with various protein targets, resulting in molecule 2 with the lowest binding energy of -36.271 kcal/mol. This molecule was used as a template to design other dihydroquinoline carboxamide derivatives with lower binding energies, higher stability, and improved interactions. Compounds such as LIG1 (-36.271 kcal/mol-1), LIG2 (-28.204 kcal/mol-1), LIG1E (-38.250 kcal/mol-1), LIG1F (-38.204 kcal/mol-1), and LIG2C (-39.261 kcal/mol-1) were found to have the lowest binding energy of the studied chemical dataset. Furthermore, LIG2C and LIG1B were subjected to molecular dynamics simulations, which yielded positive results. Hence, the designed dihydroquinoline carboxamide derivatives are a promising class of molecules that could be used as potential anti-drugs. These compounds possess a variety of advantages, such as excellent therapeutic effects, low toxicity, and superior pharmacokinetic abilities, making them ideal candidates for the treatment of cancer.

Keywords: HDAC; Design, Drug-likeness; computer-aided drug design; virtual screening