MD-ligand-receptor input trajectory test case

To demonstrate the capabilities of  MD-ligand-receptor pipeline we launched it on the system: human DNA topoisomerase I in complex with camptothecin venom (CPT) and in covalent complex with a 22-base-pair DNA duplex. The initial structure was downloaded from the Protein Data Bank (PDB ID: 1T8I).

The biological system was chosen as the test case for MD-ligand-receptor, considering the pivotal role of 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.