Identification of potential Tpx inhibitors against pathogen-host interactions
Eight ligands from different chemotypes potentially inhibit Tpx. Asp 57, Glu 156, Ile 153, Phe 89, Ser 55, Thr 154 are the key residues in binding. RMSD values of each ligand pose from IFD explain stable interaction mode in Tpx. MD simulation shows that binding occurs in the region close to the dimer interface. Final ligands are also selective for Tpx, no tendency in hERG and Cytochrome P450.
tpx virtual screening molecular docking efficiency index substructure search