QSAR modelling and structural aspects concerning synthetic heterocycles with larvicidal activity against Aedes aegypti
| Autor: | Eduard David Simões Mourão, Edilson B. Alencar Filho, João Pedro Agra Gomes, Janaína V. dos Anjos |
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| Rok vydání: | 2020 |
| Předmět: |
Quantitative structure–activity relationship
Natural product Acetonitriles biology Stereochemistry Aedes aegypti Condensed Matter Physics biology.organism_classification Activity spectrum chemistry.chemical_compound chemistry Molecular descriptor Moiety Physical and Theoretical Chemistry Girgensohnine |
| Zdroj: | Structural Chemistry. 31:2501-2512 |
| ISSN: | 1572-9001 1040-0400 |
| Popis: | In this paper, we present a quantitative structure–activity relationships modelling for two series of heterocyclic synthetic compounds with larvicidal activity against Aedes aegypti. This is a vector of important disease around the tropical countries as dengue, zika, and chikungunya. The compounds corresponded to a set of 21 girgensohnine natural product analogues, containing an acetonitrile moiety, and 35 synthetic oxadiazoles and isoxazoles. The activities were expressed by IC50 values in direct acetylcholinesterase inhibition (acetonitriles), as well as LC50 in the observation of the larvae death (oxadiazoles/isoxazoles). Robust and predictive MLR (multiple linear regression) models were obtained after a variable selection procedure, using the OPS (ordered predictors selector) algorithm and Dragon descriptors. We highlighted important molecular descriptors related to the activity of each class, in order to predict molecular modifications for the synthesis of new and more active compounds. We also provided an initial path for qualitative understanding of the activity spectrum in each of the class studied herein. |
| Databáze: | OpenAIRE |
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