Synthesis, computational chemical study, antiproliferative activity screening, and molecular docking of some thiophene-based oxadiazole, triazole, and thiazolidinone derivatives
Amna S. Elgubbi, Eman A. E. El‐Helw, Abdullah Yahya Abdullah Alzahrani, Sayed K. Ramadan
Abstract
, indicating tight binding to some key nucleobases and amino acids of CA IX protein, while compound 11a displays a higher binding energy compared to the reference ligand (9FK). This suggests that compounds 11b and 11a display a notably strong binding affinity towards the human carbonic anhydrase IX (CA IX) protein. ADME profiles of the potent compounds including physicochemical characteristics, lipophilicity, and drug-likeness were predicted.
Topics & Concepts
ChemistryOxadiazoleThiopheneDocking (animal)PharmacophoreCombinatorial chemistryStereochemistryLipophilicityADMELigand (biochemistry)ElectrophileIn vitroOrganic chemistryBiochemistryCatalysisMedicineReceptorNursingSynthesis and biological activityEnzyme function and inhibitionSynthesis and Biological Evaluation