New molecular insights into the tyrosyl-tRNA synthase inhibitors: CoMFA, CoMSIA analyses and molecular docking studies.

ABSTRACT: Drug resistance caused by excessive and indiscriminate antibiotic usage has become a serious public health problem. The need of finding new antibacterial drugs is more urgent than ever before. Tyrosyl-tRNA synthase was proved to be a potent target in combating drug-resistant bacteria. In silico methodologies including molecular docking and 3D-QSAR were employed to investigate a series of newly reported tyrosyl-tRNA synthase inhibitors of furanone derivatives. Both internal and external cross-validation were conducted to obtain high predictive and satisfactory CoMFA model (q ² = 0.611, r ²_pred  = 0.933, r ²_m  = 0.954) and CoMSIA model (q ² = 0.546, r ²_pred  = 0.959, r ²_m  = 0.923).

SUBMITTER: Li S 

PROVIDER: S-EPMC5599502 | biostudies-literature | 2017 Sep

REPOSITORIES: biostudies-literature