Larvicidal potential of Knoevenagel adducts against Aedes aegypti : theoretical study and in vitro validation DOI
Paloma Gomes de Abrantes, Poliana Gomes de Abrantes, Renata Rodrigues Magalhães

et al.

Future Medicinal Chemistry, Journal Year: 2025, Volume and Issue: unknown, P. 1 - 13

Published: May 5, 2025

This study investigated the larvicidal potential of Knoevenagel adducts against Aedes aegypti larvae to develop sustainable alternatives for controlling disease vectors like dengue. Larvicidal activity (1a-l) was evaluated on fourth-stage larvae. Additional analyses included nitric oxide measurement, cell profiling, toxicity assessment, molecular docking, dynamics simulation, and ADMET (Absorption, Distribution, Metabolism, Toxicity) evaluation. Compounds 1c 1g showed high efficacy, with LC50 values 3.39 5.13 ppm. Hemolymph analysis revealed altered hemocyte composition, indicating an immune response, though levels remained unchanged. Molecular docking identified strong interactions between FKBP12 enzyme (PDB: 3UQI) adducts. Compound had highest probability binding affinity, while validated by biological assays. confirmed stable FKBP12, both displaying significant van der Waals contributions. highlighted as a less toxic compound, minimal mutagenic risk, favorable pharmacokinetics, bioavailability. are promising candidates effective, selective, environmentally friendly larvicides.

Language: Английский

Design, Synthesis, and Biological Evaluation of Benzo[d]oxazole-2-thio and Oxazolo[4,5-b]pyridine-2-thio Derivatives: Molecular Docking, POM Analysis, In Silico Pharmacokinetics, and Pharmacophore Insights for Antitumor, GPCR, and Kinase Targets DOI
Pankaj B. Gour, Sumeer Ahmed,

Ramalingam Gajendhiran

et al.

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 141705 - 141705

Published: Feb. 1, 2025

Language: Английский

Citations

0
Larvicidal potential of Knoevenagel adducts against Aedes aegypti : theoretical study and in vitro validation DOI
Paloma Gomes de Abrantes, Poliana Gomes de Abrantes, Renata Rodrigues Magalhães

et al.

Future Medicinal Chemistry, Journal Year: 2025, Volume and Issue: unknown, P. 1 - 13

Published: May 5, 2025

This study investigated the larvicidal potential of Knoevenagel adducts against Aedes aegypti larvae to develop sustainable alternatives for controlling disease vectors like dengue. Larvicidal activity (1a-l) was evaluated on fourth-stage larvae. Additional analyses included nitric oxide measurement, cell profiling, toxicity assessment, molecular docking, dynamics simulation, and ADMET (Absorption, Distribution, Metabolism, Toxicity) evaluation. Compounds 1c 1g showed high efficacy, with LC50 values 3.39 5.13 ppm. Hemolymph analysis revealed altered hemocyte composition, indicating an immune response, though levels remained unchanged. Molecular docking identified strong interactions between FKBP12 enzyme (PDB: 3UQI) adducts. Compound had highest probability binding affinity, while validated by biological assays. confirmed stable FKBP12, both displaying significant van der Waals contributions. highlighted as a less toxic compound, minimal mutagenic risk, favorable pharmacokinetics, bioavailability. are promising candidates effective, selective, environmentally friendly larvicides.

Language: Английский

Citations

0