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. Author manuscript; available in PMC: 2019 Jul 13.
Published in final edited form as: ACS Infect Dis. 2018 May 14;4(7):1130–1145. doi: 10.1021/acsinfecdis.8b00090

Figure 1.

Figure 1

Overall workflow. (A) Identification of publicly available CPT-modulators: CPT orthologs in 23 species were identified and used to find CPT homologs in ChEMBL’s target database. The 105 compounds targeting these CPT homologs in the ChEMBL database were grouped into nine clusters based on their structure and five representatives were prioritized for screening after filtering for drug-likeness, commercial availability and cost. (B) Synthesizing known mammalian CPT-modulators. Four known CPT inhibitor compounds were synthesized and used in in vitro screening. Two of these were found to be deleterious to the worms, and were used for docking studies. Based on the docking results 22 analogs were synthesized and used for in vitro screening. (C) in vitro screening was accomplished for a total of 33 compounds in adult stage of multiple parasitic nematode species, of those 10 were hits in both intestinal and filarial nematodes.