In silico analysis of 3D QSAR and Molecular Docking studies to discover new thiadiazole-thiazolone derivatives as mitotic kinesin Eg5 inhibition
2021
A series of twenty one thiadiazole-thiazolone derivatives which is a class of highly potent human mitotic kinesin Eg5 inhibitor reported from published article were studied through a series of computer-aided drug design processes such as three-dimensional quantitative structure-activity relationship (3D-QSAR) modeling, including comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) and Surflex-docking method using 17 compounds as training set. Both models showed good statistical quality and satisfying predictive ability (Q 2 = 0.617 and R 2 =0.919 for CoMFA ) and (Q 2 = 0.638 and R 2 =0.919 for CoMSIA ). The aim of this study was to explore 3D-QSAR approaches to propose new thiadiazole-thiazolone derivatives as Eg5 inhibitors for human mitotic kinesin. The CoMFA/CoMSIA contour maps were generated to provide the information about regions where the activity might be increased or decreased. Moreover, Based on the X-ray crystallized complex (PDB ID: 2UYM) molecular docking was performed on the most potent proposed Eg5 inhibitors using Surflex-dock method as an approach to investigate the stability of docked conformation and study the binding interactions in detail.
Keywords:
- Correction
- Source
- Cite
- Save
- Machine Reading By IdeaReader
0
References
0
Citations
NaN
KQI