Synthesis, characterization, DFT, and in-Silico analysis of isoxazole-thiazolidinone hybrids: Reactivity and anticancer potential assessed through pharmacological network, molecular dynamics, molecular docking, and ADMET analysis

Chemistry

• Molecular Dynamics 100%
• Thiazolidinone 100%
• Isoxazole 100%
• Molecular Docking 100%
• Density Functional Theory 100%
• formation 66%
• Isoxazoline 66%
• Kd 33%
• High Resolution Mass Spectrometry (HRMS) 33%
• Hydrogen Bonding 33%
• DFT-B3LYP Calculation 33%
• Pharmacokinetics 33%
• NMR Spectroscopy 33%
• electronics 33%
• Molecular Orbital 33%
• Green Chemistry 33%
• Stereochemistry 33%
• Free Energy 33%
• Carvone 33%
• 1,3-cycloaddition 33%
• Protein Complex 33%
• Molecular Dynamics Simulation 33%