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Malaria Box-Inspired Discovery of N-Aminoalkyl-β-carboline-3-carboxamides, a Novel Orally Active Class of Antimalarials. 2022
Jopaul Mathew, and
Sha Ding, and
Kevin A Kunz, and
Emily E Stacy, and
Joshua H Butler, and
Reagan S Haney, and
Emilio F Merino, and
Grant J Butschek, and
Zaira Rizopoulos, and
Maxim Totrov, and
Maria B Cassera, and
Paul R Carlier
Department of Chemistry and Virginia Tech Center for Drug Discovery, Virginia Tech, 1040 Drillfield Drive, Blacksburg, Virginia 24061, United States.
Virtual ligand screening of a publicly available database of antimalarial hits using a pharmacophore derived from antimalarial MMV008138 identified TCMDC-140230, a tetrahydro-β-carboline amide, as worthy of exploration. All four stereoisomers of this structure were synthesized, but none potently inhibited growth of the malaria parasite Plasmodium falciparum. Interestingly, 7e, a minor byproduct of these syntheses, proved to be potent in vitro against P. falciparum and was orally efficacious (40 mg/kg) in an in vivo mouse model of malaria.
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