Synthesis, leishmanicidal activity, structural descriptors and structure-activity relationship of quinoline derivatives
| Autor: | Drielli Gomes Vital Fujii, Márcia Dalastra Laurenti, Glaucio Monteiro Ferreira, Cristiano Raminelli, Gustavo Henrique Goulart Trossini, Luiz Felipe Domingues Passero, Adriana Bezerra-Souza, Etyene J. G. Silva |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
0301 basic medicine
Models Molecular Molecular model Halogenation Computational biology Cell Line 03 medical and health sciences chemistry.chemical_compound Mice Structure-Activity Relationship Drug Discovery medicine Structure–activity relationship Animals Humans Leishmaniasis Pharmacology Leishmania Quinoline MODELAGEM MOLECULAR medicine.disease Trypanocidal Agents 030104 developmental biology chemistry Quinolines Molecular Medicine |
| Zdroj: | Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual) Universidade de São Paulo (USP) instacron:USP |
| ISSN: | 1756-8927 |
| Popis: | Aim: Considering the epidemiology of leishmaniasis, the emergence of resistant parasites to the approved drugs, and severe clinical manifestations, the development of novel leishmanicidal molecules has become of considerable importance. Results: In this work, three commercially available and 19 synthesized quinoline derivatives were evaluated against promastigote and amastigote forms of Leishmania (Leishmania) amazonensis. In addition, structural parameters and molecular electrostatic potentials were obtained by theoretical calculations, allowing statistical (principal component analyses and hierarchical cluster analyses) and comparative (molecular electrostatic potentials vs leishmanicidal activities) studies, respectively. Conclusion: Principal component analyses and hierarchical cluster analyses suggested volume and polar surface area as possible structural descriptors for the leishmanicidal activity. Furthermore, a comparison between molecular electrostatic potentials and leishmanicidal activities afforded a reasonable structure–activity relationship. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|