Prodrugs Designed by DFT and Molecular Mechanics Methods

The accumulation of knowledge on intramolecular processes, enzymes and transporters along with
the vast progress in molecular revolution have accelerated the search for prodrugs having the
capability to replace their corresponding current marketed drugs and to provide therapeutics with
better pharmacological profiles. Utilizing the different available computational methods has led to the
design and synthesis of a variety of prodrugs to replace their corresponding parent drugs.
It has been proven that prodrugs can significantly improve the life quality of patients.
The directed enzyme prodrug therapy (DEPT) approach to employ the design of artificial enzymes to
activate prodrugs at specific sites along with use of intramolecular processes to design prodrugs are
the most attractive strategies to obtain more efficient therapeutics.