Insights into the Structure of Urea-like Compounds as Inhibitors of the Juvenile Hormone Epoxide Hydrolase (JHEH) of the Tobacco Hornworm Manduca Sexta: Analysis of the Binding Modes and Structure-activity Relationships of the Inhibitors by Docking and CoMFA Calculations

Substituted urea compounds are well-known as potent inhibitors of juvenile hormone epoxide hydrolase (JHEH) of the tobacco hornworm Manduca sexta. Docking simulations of 47 derivatives inside JHEH were performed to gain insight into the structural characteristics of these complexes. The obtained orientations show a strong similitude with the observed in the known X-ray crystal structures … Continued

3D-QSAR Studies of Insecticidal Anthranilic Diamides as Ryanodine Receptor Activators Using CoMFA, CoMSIA, and DISCOtech

The purpose of this study was to explore the three-dimensional quantitative structure-activity relationships (3D-QSAR) and the pharmacophore model of a new class of potent activators of the anthranilic diamide ryanodine receptor (RyR), comparative molecular field analysis (CoMFA), comparative molecular similarity indices analysis (CoMSIA) and distance comparison technique (DISCOtech) were performed on 38 anthranilic diamides. Successful … Continued

Anti-androgen Activity of Polybrominated Diphenyl Ethers Determined by Comparative Molecular Similarity Indices and Molecular Docking

Some polybrominated diphenyl ethers (PBDEs) may have endocrine-disrupting (ED) potencies. In this study, molecular docking and three-dimensional quantitative structure-activity relationship (3D-QSAR) were performed to explore the possible anti-androgenicity of PBDEs. Based on the alignment generated by docking conformations, a highly predictive comparative molecular similarity indices analysis (CoMSIA) model was developed with q2 value of 0.642 … Continued

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