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In this work, a series of eight novel ring-substituted styrylquinolines were synthesized, and in silico physicochemical properties were estimated. The inhibitory activity of these compounds was evaluated in intracellular amastigotes… Click to show full abstract
In this work, a series of eight novel ring-substituted styrylquinolines were synthesized, and in silico physicochemical properties were estimated. The inhibitory activity of these compounds was evaluated in intracellular amastigotes of Leishmania ( Viannia ) panamensis , and their affinity for L. major dihydroorotate dehydrogenase DHODH ( LmDHODH ) and L. major tryparedoxin peroxidase TXNPx ( LmTXNPx ) was calculated by molecular docking, NCI index, and the recently developed IGM analysis, providing us useful insights about the forces governing the ligand-protein coupling. The eight synthesized molecules do not break the Lipinski, Ghose, Veber, Egan, and Muegge rules. Therefore, the bioavailability and absorption will not be poor. Graphical abstract
Journal Title: Structural Chemistry
Year Published: 2020
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