The identification of novel Mycobacterium tuberculosis DHFR inhibitors and the investigation of their binding preferences by using molecular modelling

@inproceedings{Hong2015TheIO,
  title={The identification of novel Mycobacterium tuberculosis DHFR inhibitors and the investigation of their binding preferences by using molecular modelling},
  author={Wei Hong and Yu Wang and Zhe Chang and Yanhui Yang and Jing Pu and Tao Sun and Sargit Kaur and James C. Sacchettini and Hunmin Jung and Wee Lin Wong and Lee Fah Yap and Yun Fong Ngeow and Ian C. Paterson and Hao Cho Wang},
  booktitle={Scientific reports},
  year={2015}
}
It is an urgent need to develop new drugs for Mycobacterium tuberculosis (Mtb), and the enzyme, dihydrofolate reductase (DHFR) is a recognised drug target. The crystal structures of methotrexate binding to mt- and h-DHFR separately indicate that the glycerol (GOL) binding site is likely to be critical for the function of mt-DHFR selective inhibitors. We have used in silico methods to screen NCI small molecule database and a group of related compounds were obtained that inhibit mt-DHFR activity… CONTINUE READING