In vitro and in silico studies of terpenes, terpenoids and related compounds with larvicidal and pupaecidal activity against Culex quinquefasciatus Say (Diptera: Culicidae)

Chemistry Central Journal
Sergio Andrade-OchoaGuadalupe Virginia Nevárez-Moorillón

Abstract

In order to develop new larvicidal agents derived from phytochemicals, the larvicidal activity of fifty molecules that are constituent of essential oils was evaluated against Culex quinquefasciatus Say. Terpenes, terpenoids and phenylpropanoids molecules were included in the in vitro evaluation, and QSAR models using genetic algorithms were built to identify molecular and structural properties of biological interest. Further, to obtain structural details on the possible mechanism of action, selected compounds were submitted to docking studies on sterol carrier protein-2 (SCP-2) as possible target. Results showed high larvicidal activity of carvacrol and thymol on the third and fourth larval stage with a median lethal concentration (LC50) of 5.5 and 11.1 µg/mL respectively. Myrcene and carvacrol were highly toxic for pupae, with LC50 values of 31.8 and 53.2 µg/mL. Structure-activity models showed that the structural property π-bonds is the largest contributor of larvicidal activity while ketone groups should be avoided. Similarly, property-activity models attributed to the molecular descriptor LogP the most contribution to larvicidal activity, followed by the absolute total charge (Qtot) and molar refractivity (AMR). The models ...Continue Reading

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Citations

Apr 2, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Asgar EbadollahiFranco Palla
Nov 6, 2018·BioMed Research International·Mi Young Lee
Nov 7, 2019·3 Biotech·Baban S KolteRohan J Meshram
Aug 6, 2019·The Canadian Journal of Infectious Diseases & Medical Microbiology = Journal Canadien Des Maladies Infectieuses Et De La Microbiologie Médicale·Hirunika Perera, Tharaka Wijerathna
Nov 8, 2020·Environmental Science and Pollution Research International·Leandro P FrançaJefferson Rocha de A Silva
Jul 3, 2021·International Journal of Environmental Research and Public Health·Asgar EbadollahiPatcharin Krutmuang

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BETA
AAO43438.1
AA043438.1

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TIE
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Chimera
Mobydigs
Swiss
ChemBioOffice
Rampage
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AutoDock4
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