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

ABSTRACT: 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.

SUBMITTER: Tian YS

PROVIDER: S-EPMC4574123 | biostudies-other | 2015

REPOSITORIES: biostudies-other

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

Tian Yu-Shi YS Kawashita Norihito N Arai Yuki Y Okamoto Kousuke K Takagi Tatsuya T

Bioinformation 20150831 8

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 mode ...[more]

PMID: 26420921

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