MD-ligand-receptor input trajectory results

 

 

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.

In the compressed folder there are the  ligand-receptor binding interactions results extracted with the MD-ligand-receptor software.