Discovery of novel tubulin polymerization inhibitors by utilizing 3D-QSAR, molecular docking and molecular dynamics simulation

Abstract

Tubulin is a potential therapeutic target for cancer. Compounds inhibit the polymerization of tubulin or promote the polymerization of tubulin to interfere with the mitotic process of cells, resulting in...

Computational investigation of novel pyrimidine derivatives as potent FAK inhibitorsvia3D-QSAR, molecular docking, molecular dynamics simulation and retrosynthesis

“…22 Molecular docking and molecular dynamics simulations are also highly useful techniques that provide accurate data on the interaction between ligands and proteins in the physiological environment. 23,24 Together, these methods have revolutionized drug discovery and continue to be instrumental in developing new treatments. Hence, we can better understand ligand-receptor interactions using integrated computational methods, ultimately creating more potent small molecules.…”