Abstract
The derivatives of dihydroquinoline carboxamide were docked with various protein targets, leading to molecule 2 achieving the lowest binding energy of -36.271 kcal/mol. This molecule was then used as a template to design additional dihydroquinoline carboxamide derivatives with lower binding energies, enhanced stability, and improved interactions. Compounds such as LIG1 (-36.271 kcal/mol), LIG2 (-28.204 kcal/mol), LIG1E (-38.250 kcal/mol), LIG1F (-38.204 kcal/mol), and LIG2C (-39.261 kcal/mol) showed the lowest binding energies in the chemical dataset studied. Furthermore, molecular dynamics simulations of LIG2C and LIG1B produced positive results. Therefore, these newly designed dihydroquinoline carboxamide derivatives represent a promising class of molecules with potential anti-cancer properties. They offer several advantages, including excellent therapeutic effects, low toxicity, and superior pharmacokinetic profiles, making them ideal candidates for cancer treatment.
Keywords: HDAC; Design, Drug-likeness; computer-aided drug design; virtual screening