MD-ligand-receptor input trajectory best pose

The biological system was chosen as the test case for MD-ligand-receptor, considering the pivotal role of  camptothecin venom (CPT) as a chemotherapeutic drug targeting human Topoisomerase I (hTop1p). Human Topoisomerase I is an essential enzyme involved in DNA relaxation, and its inhibition by CPT leads to DNA replication disruption and activation of apoptotic response in cancer cells during the S phase of the cell cycle.

The reversible CPT inhibitor was initially extracted from the crystal structure and subsequently reinserted into the receptor. This was carried out in order to perform a molecular docking simulation, and , therefore, providing us with the best pose used as the starting structure for the molecular dynamics simulation.