Synthesis, design, and optimization of a potent and selective series of pyridylpiperazines as promising antimalarial agents.

MD simulations of the Dihydroorotate dehydrogenase (DHODH) from P. falciparum with different potential inhibitors, details are available in the respective publication 1311- PfDHO Dihydroorotate dehydrogenase (DHODH) 48k atoms - PDB 4CQ8, chain A, within natural conditions, T3P, OPLS4, 10A3 1312- PfDHODH PDB 4RX0 (DSM265 -control cpd), chain A, T3P, OPLS4, 10A31313- PfDHODH 48k atoms - PDB 4CQ8 + cpd7, chain A, within natural conditions, T3P, OPLS4, 10A3 1314- PfDHODH 48k atoms - PDB 4CQ8 + cpd9, chain A, within natural conditions, T3P, OPLS4, 10A3 1315- PfDHODH 48k atoms - PDB 4CQ8 + cpd20, chain A, within natural conditions, T3P, OPLS4, 10A31316- PfDHODH 48k atoms - PDB 4CQ8 + cpd23, chain A, within natural conditions, T3P, OPLS4, 10A3 1317- PfDHODH 48k atoms - PDB 4CQ8 + cpd23, chain A, within natural conditions, T3P, OPLS4, 10A3