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A Novel Series of [1,2,4]Triazolo[4,3-a]Pyridine Sulfonamides as Potential Antimalarial Agents: In Silico Studies, Synthesis and In Vitro Evaluation.

ABSTRACT: For the development of new and potent antimalarial drugs, we designed the virtual library with three points of randomization of novel [1,2,4]triazolo[4,3-a]pyridines bearing a sulfonamide fragment. The library of 1561 compounds has been investigated by both virtual screening and molecular docking methods using falcipain-2 as a target enzyme. 25 chosen hits were synthesized and evaluated for their antimalarial activity in vitro against Plasmodium falciparum. 3-Ethyl-N-(3-fluorobenzyl)-N-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-a]pyridine-6-sulfonamide and 2-(3-chlorobenzyl)-8-(piperidin-1-ylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one showed in vitro good antimalarial activity with inhibitory concentration IC50 = 2.24 and 4.98 ?M, respectively. This new series of compounds may serve as a starting point for future antimalarial drug discovery programs.

SUBMITTER: Karpina VR 

PROVIDER: S-EPMC7582516 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature

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A Novel Series of [1,2,4]Triazolo[4,3-a]Pyridine Sulfonamides as Potential Antimalarial Agents: In Silico Studies, Synthesis and In Vitro Evaluation.

Karpina Veronika R VR   Kovalenko Svitlana S SS   Kovalenko Sergiy M SM   Drushlyak Oleksandr G OG   Bunyatyan Natalya D ND   Georgiyants Victoriya A VA   Ivanov Vladimir V VV   Langer Thierry T   Maes Louis L  

Molecules (Basel, Switzerland) 20200930 19

For the development of new and potent antimalarial drugs, we designed the virtual library with three points of randomization of novel [1,2,4]triazolo[4,3-<i>a</i>]pyridines bearing a sulfonamide fragment. The library of 1561 compounds has been investigated by both virtual screening and molecular docking methods using falcipain-2 as a target enzyme. 25 chosen hits were synthesized and evaluated for their antimalarial activity in vitro against <i>Plasmodium falciparum</i>. 3-Ethyl-<i>N</i>-(3-fluo  ...[more]

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