Two-dimensional (2D) and Three-dimensional (3D) Quantitative Structure -Activity Relationship (QSAR) studies have been carried out on a series of 42 recently synthesized thiourea derivatives to find out the structural requirements of their protection of MT-4 cells against Human Immunodeficiency Virus (HIV)-1 (IIIB). The statistically significant 2D-QSAR model (r 2 ¼ 0.897) was developed by Genetic Function Approximation (GFA) when the number of descriptors in equation was set to four, indicating descriptors of S_aaCH, Shadow_XYfrac, Lowest Unoccupied Molecular Orbital (LUMO), and Hydrogen-Bond Acceptors (Hbond Acceptor) mainly control the bioactivity. The validation of the model was done by the full cross-validation tests, randomization tests, and external test set prediction. Molecular Field Analysis (MFA) investigated the substitutional requirements for the favorable receptor -drug interaction and constructed the best 3D-QSAR model using Genetic Partial Least Squares (G/PLS) method, showing that the electrostatic fields contribute significantly toward bioactivity. The results obtained by combining both methodologies give insight into the key features for designing more potent analogs against HIV-1(IIIB).
Jasmonates and related compounds, including amino acid conjugates of jasmonic acid, have regulatory functions in the signaling pathway for plant developmental processes and responses to the complex equilibrium of biotic and abiotic stress. But the molecular details of the signaling mechanism are still poorly understood. Statistically significant quantitative structure-property relationship models (r 2 > 0.990) constructed by genetic function approximation and molecular field analysis were generated for the purpose of deriving structural requirements for lipophilicity of amino acid conjugates of jasmonic acid. The best models derived in the present study provide some valuable academic information in terms of the 2/3D-descriptors influencing the lipophilicity, which may contribute to further understanding the mechanism of exogenous application of jasmonates in their signaling pathway and designing novel analogs of jasmonic acid as ecological pesticides.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.