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A Comparative Approach to Characterize the Landscape of Host-Pathogen Protein-Protein Interactions
Published on: July 18, 2013
In Silico Identification of Potential Antagonists Targeting the HPV16 E2-E1 Interaction: A Step Toward Novel
Jesús Alonso Gandara-Mireles1,2, Verónica Loera Castañeda1, Julio Cesar Grijalva Ávila1
1CIIDIR-Durango Unit, National Polytechnic Institute, Genomics Academy, Durango 34220, DG, Mexico.
Abstract:
Human papillomavirus (HPV) infection is the most prevalent sexually transmitted disease, and a primary cause of persistent infection leading to cervical cancer (CC). CC remains one of the most common malignancies among women worldwide, with approximately 660,000 new cases and 350,000 deaths annually. In Mexico, this cancer accounts for 13.9% of female deaths. Currently, no antiviral treatment exists for HPV infection. Available therapies for dysplasia and CC focus on the destruction or surgical removal of infected tissue using cytotoxic agents. While the prophylactic HPV vaccine effectively prevents new infections, it does not benefit the millions already infected, underscoring the urgent need for novel therapeutic strategies. This study aimed to identify potential antagonists for the interaction between the HPV16 E2 and E1 proteins through in silico screening. A virtual screening was performed targeting the TAD of the HPV16 E2 protein (PDB ID: 1DTO) using the Maybridge HitFinder™ small molecule library. Six molecules with the best binding energies were identified: 11419, 11829, 10756, 10708, 10632, and 10726. Among these, molecules 10756, 10708, 10632, and 10726 demonstrated promising potential as antagonists, interacting with Tyr19 and/or Glu39 residues. These findings highlight potent therapeutic candidates against HPV-related diseases.
Insights
New therapeutic strategies are needed for human papillomavirus (HPV) infection, a cause of cervical cancer. This study identified potential drug candidates by screening molecules that may block HPV16 E2 and E1 protein interactions.
Area of Science:
- Virology
- Oncology
- Drug Discovery
Background:
- Human papillomavirus (HPV) is the most common sexually transmitted infection and a leading cause of cervical cancer (CC).
- Cervical cancer causes significant mortality globally, particularly in Mexico, with no existing antiviral treatments for HPV infection.
- Current therapies for HPV-related dysplasia and CC involve tissue destruction, highlighting the need for novel therapeutic approaches.
Purpose of the Study:
- To identify potential antagonists targeting the interaction between HPV16 E2 and E1 proteins using in silico screening.
- To discover novel therapeutic candidates for HPV infections and associated malignancies.
Main Methods:
- Virtual screening of the Maybridge HitFinder™ small molecule library was conducted.
- The screening targeted the transactivation domain (TAD) of the HPV16 E2 protein (PDB ID: 1DTO).
Main Results:
- Six molecules (11419, 11829, 10756, 10708, 10632, and 10726) exhibited favorable binding energies.
- Molecules 10756, 10708, 10632, and 10726 showed potential as antagonists, interacting with key residues Tyr19 and/or Glu39.
Conclusions:
- The identified molecules represent promising therapeutic candidates against HPV-related diseases.
- This in silico approach provides a foundation for developing new treatments for HPV infections.
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