Quinoline-based Schiff bases as possible antidiabetic agents: ligand-based pharmacophore modeling, 3D QSAR, docking, and molecular dynamics simulations study
Shriram D. Ranade, Shankar G. Alegaon, Nayeem Ashrafali Khatib, Shankar Gharge, Rohini S. Kavalapure · RSC Medicinal Chemistry · 2024
value of 0.96. All the compounds (6a-6j) showed no toxicity in L929 cell lines by the MTT assay method. Further, the binding orientation and stability of the molecules were assessed using molecular docking studies and MD trajectory analysis. The energy profile of the molecules with protein as a complex and molecules alone was evaluated using MM/GBSA and DFT calculations, respectively; finally, the pharmacokinetic profile was computed using ADMET analysis.