Prediction of Antileishmanial Compounds: General Model, Preparation, and Evaluation of 2-Acylpyrrole Derivatives
Carlos Santiago, Bernabé Ortega-Tenezaca, Iratxe Barbolla, Brenda Fundora-Ortiz, Sonia Arrasate, María Auxiliadora Dea‐Ayuela, Humberto González‐Díaz, Nuria Sotomayor, Esther Lete
Abstract
species, cell lines, and potential target proteins. Overall, the study demonstrates that the SOFT.PTML all-in-one strategy is useful to obtain IFPTML models in a friendly interface making the work easier and faster than before. The present work also points to 2-acylpyrroles as new lead compounds worthy of further optimization as antileishmanial hits.
Topics & Concepts
MiltefosineChemistryCytotoxicityLeishmania donovaniADMEIn vitrochEMBLIn vitro toxicologyCombinatorial chemistryStereochemistryComputational biologyVisceral leishmaniasisAlgorithmLeishmaniasisComputer scienceBiochemistryBiologyDrug discoveryImmunologyResearch on Leishmaniasis StudiesSynthesis and biological activitySynthesis and Biological Evaluation