Title

Pharmacophore Modeling and Molecular Docking Studies of potential inhibitors to E6 PBM–PDZ from Human Papilloma Virus (HPV)

Authors

Affiliation

¹Gradute School of Information Science and Technology, ²Graduate School of Pharmaceutical Sciences; ³Research Institute for Microbial Diseases, Osaka University, Suita, Osaka 565-0871, Japan

Email

ttakagi@phs.osaka-u.ac.jp; *Corresponding author

Article Type

Hypothesis

Date

Received July 28, 2015; Accepted August 11, 2015; Published August 31, 2015

High-risk human papillomaviruses (HPVs) are known to cause cervical cancer. Vaccines are now available to prevent HPV infection. However, a clinically approved drug is yet not available to treat HPV. The PDZ(PSD-95/Dlg/ZO-1)-binding motif (PBM) in the E6 protein of HPVs targets the PDZ domain (known to be associated with oncogenesis) for degradation. Therefore, it is of interest to study PBM–PDZ interaction towards its possible inhibition with a potential inhibitor. Thus, four pharmocophore models of PBM-PDZ complex were developed. In order to obtain potent small molecules for its inhibition, a commercial compound database was screened using both these pharmacophore models and molecule docking method. These efforts identified four potential compounds (1–4) towards its inhibition with the docking scores range -18.2 to -15.0.

Citation

Tian et al. Bioinformation 11(8): 401-406 (2015)
 

Edited by

P Kangueane

ISSN

0973-2063

Publisher

Biomedical Informatics

License

This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.