Ertl, P., Rohde, B. and Selzer, P. (2000) Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties. Journal of Medicinal Chemistry, 43, 3714-3717.

has been cited by the following article:

• TITLE: Molecular Modeling, Docking and ADMET of Dimethylthiohydantoin Derivatives for Prostate Cancer Treatment

  AUTHORS: Khaled Lotfy

  KEYWORDS: Androgen Receptor, Prostate Cancer, Molecular Modeling, Molecular Docking, ADMET

  JOURNAL NAME: Journal of Biophysical Chemistry, Vol.6 No.4, November 4, 2015

  ABSTRACT: In silico technique was applied to screen potential of 16 compounds of 5,5-dimethylthiohydantoin derivatives as androgen antagonist. The 3D structure of the protein was obtained from PDB database. Docking analysis of the compounds was performed using hex docking. Molecular modeling analysis exhibits relatively low LUMO-HOMO energy gap of the studied molecules, indicating that it would be kinetically stable. None of the compounds violated Lipinski’s parameters, making them potentially promising agents for biological activities. The title compounds exhibited the lowest docking energy of protein-ligand complex. Finally, the results indicate that these compounds are potentially as an androgen antagonist, and expected to be effective in prostate cancer treatment.