Confirmation by molecular docking of the pharmacophore defined as 4D-QSAR using the MCET method for the 2-hydroxydiarylamide derivatives

For the 2-hydroxydiarylamide derivative series that inhibits serine proteases by mediating various events related to basic processes of tumor invasion and metastasis in cancer, pharmacophore responsible for activity was estimated Molecular Conformer Electron Topological (MCET) method. The atoms common core structure molecules template are aligned so remaining oriented superimposition with maximum number. In 4D-Quantitative Structure Activity Relationship analysis, it is selected used represent molecule can interact best receptor among all conformers. Despite unknown receptor, arranging on 3D coordinate system ensures ligand-receptor interaction same direction manner. Pha, which a subset, accepting / rejection step applying Genetic Algorithm steps clusters formed atomic system. model proposed training set verified external test electronic identifying values Pha both sets were considered. developed splitting into according similarities activities descriptors. With Leave One Out-Cross Validation 33 (q2 = 0.998) validated using 8 (r2 0.993) set. As result MCET method, confirmed molecular docking.