Quantum mechanics and 3D-QSAR studies on thienopyridine analogues: inhibitors of IKKβ.

ABSTRACT: Inhibitor of kappa B kinase subunit β (IKKβ) is a main regulator of nuclear factor kappa B (NF-κB) and has received considerable attention as an attractive therapeutic target for the treatment of lung cancer or other inflammatory disease. A group of diversified thienopyridine derivatives exhibited a wide range of biological activity was used to investigate its structural requirements by using DFT and 3D-Quantitative structure activity relationship. Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were established using the experimental activity of thienopyridine derivatives. The cross-validation coefficient (q²) values for CoMFA and CoMSIA are 0.671 and 0.647 respectively, were achieved, demonstrating high predictive cap

SUBMITTER: Ul-Haq Z 

PROVIDER: S-EPMC7298411 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature