DFT investigation of mercaptobenzamide inhibitors effects on the HIV NCp7 protein: A structural study

The mercaptobenzamide (MB) molecular mechanism of action on the HIV Zn finger Nucleocapsid protein (NCp7), has recently attracted research interest, in order to develop a new class of effective and well tolerated HIV antiviral drugs, able to overcome virus escape strategies. The exact mechanism of MB on NCp7 is still not fully understood, and moreover it is heavy influenced by the specific functional groups in the MB aromatic ring and chain. Our approach to this biological problem is to adopt a computational framework based on the density functional theory (DFT) for the structural study to investigate with atomistic resolution the action mechanism of MB molecules on NCp7.