Stable Configurations of DOXH Interacting with Graphene: Heuristic Algorithm Approach Using NSGA-II and U-NSGA-III.

Abstract

Nanoparticles in drug delivery have been widely studied and have become a potential technique for cancer treatment. Doxorubicin (DOX) and carbon graphene are candidates as a drug and a nanocarrier, respectively, and they can be modified or decorated by other molecular functions to obtain more controllable and stable systems. A number of researchers focus on investigating the energy, atomic distance, bond length, system formation and their properties using density function theory and molecular dynamic simulation. In this study, we propose metaheuristic optimization algorithms, NSGA-II and U-NSGA-III, to find the interaction energy between DOXH molecules and pristine graphene in three systems: (i) interacting between two DOXHs, (ii) one DOXH interacting with graphene and (iii) two DOXHs interacting with graphene. The result shows that the position of the carbon ring plane of DOXH is noticeably a key factor of stability. In the first system, there are three possible, stable configurations where their carbon ring planes are oppositely parallel, overlapping and perpendicular. In the second system, the most stable configuration is the parallel form between the DOXH carbon ring plane and graphene, and the spacing distance from the closest atom on the DOXH to the graphene is 2.57 Å. In the last system, two stable configurations are formed, where carbon ring planes from the two DOXHs lie either in the opposite direction or in the same direction and are parallel to the graphene sheet. All numerical results show good agreement with other studies.