Encapsulation of testosterone and dihydrotestosterone into chiral carbon nanotubes: A molecular dynamics study

Abstract

Testosterone and Dihydrotestosterone play a pivotal role in maintaining sexual health in the human body, however, excess amount of these biomolecules inside the human body may lead to serious health disorders such as PCOS in females, and elevated cholesterol levels, insulin resistance, Hirsutism, etc. In this work, we explore if carbon nanotube (CNT) can be used to capture testosterone and dihydrotestosterone. Both in vacuo and water-mediated molecular dynamics simulation, we observe that Testosterone and Dihydrotestosterone prefer to be adsorbed inside the wall of CNT (5,10) and CNT (10,5) CNT via strong van der Waals interactions between them. Hydrogen-bond analysis shows that the molecules are less solvated inside the CNT, reinforcing the encapsulating process. Free energy profiles are evaluated for the biomolecules to enter inside the nanotubes using well-tempered metadynamics. It is also observed that chirality plays a role in stabilizing the two molecules inside the CNT. This study might be helpful in the future for the further development of advanced nanodevices to remove selectively toxic or excess biomolecules from the human body.