Molecular modeling simulation studies reveal new potential inhibitors against HPV E6 protein

Modeling Binding with Large Conformational Changes: Key Points in Ensemble-Docking Approaches

(2017) Stefano Motta et al.   Journal of Chemical Information and Modeling

POVME 3.0: Software for Mapping Binding Pocket Flexibility

(2017) Jeffrey R. Wagner et al.   Journal of Chemical Theory and Computation

Enhancing Virtual Screening Performance of Protein Kinases with Molecular Dynamics Simulations

(2016) Tavina L. Offutt et al.   Journal of Chemical Information and Modeling

Innovation in the pharmaceutical industry: New estimates of R&D costs

(2016) Joseph A. DiMasi et al.   JOURNAL OF HEALTH ECONOMICS

Role of Molecular Dynamics and Related Methods in Drug Discovery

(2016) Marco De Vivo et al.   JOURNAL OF MEDICINAL CHEMISTRY

Structure of the E6/E6AP/p53 complex required for HPV-mediated degradation of p53

(2016) Denise Martinez-Zapien et al.   NATURE

Flavonol and imidazole derivatives block HPV16 E6 activities and reactivate apoptotic pathways in HPV+ cells

(2016) C-H Yuan et al.   Cell Death & Disease

Molecular Probing of the HPV-16 E6 Protein Alpha Helix Binding Groove with Small Molecule Inhibitors

(2016) Anne Rietz et al.   PLoS One

The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities

(2015) Samuel Genheden et al.   Expert Opinion on Drug Discovery

An overview of early investigational drugs for the treatment of human papilloma virus infection and associated dysplasia

(2015) Lynne Hampson et al.   EXPERT OPINION ON INVESTIGATIONAL DRUGS

Target the More Druggable Protein States in a Highly Dynamic Protein–Protein Interaction System

(2015) Zuojun Guo et al.   Journal of Chemical Information and Modeling

ZINC 15 – Ligand Discovery for Everyone

(2015) Teague Sterling et al.   Journal of Chemical Information and Modeling

OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins

(2015) Edward Harder et al.   Journal of Chemical Theory and Computation

ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB

(2015) James A. Maier et al.   Journal of Chemical Theory and Computation

In silico mechanistic analysis of IRF3 inactivation and high-risk HPV E6 species-dependent drug response

(2015) Masaud Shah et al.   Scientific Reports

Identification and Characterization of Small Molecule Human Papillomavirus E6 Inhibitors

(2014) Kimberly A. Malecka et al.   ACS Chemical Biology

Clearance of Cervical Human Papillomavirus Infection by Topical Application of Curcumin and Curcumin Containing Polyherbal Cream: A Phase II Randomized Controlled Study

(2014) Partha Basu et al.   Asian Pacific Journal of Cancer Prevention

Structure-Based Virtual Screening for Drug Discovery: Principles, Applications and Recent Advances

(2014) Evanthia Lionta et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Results of a phase II randomized, double-blind, placebo-controlled trial of Polyphenon E in women with persistent high-risk HPV infection and low-grade cervical intraepithelial neoplasia

(2014) Francisco A.R. Garcia et al.   GYNECOLOGIC ONCOLOGY

Assessing an Ensemble Docking-Based Virtual Screening Strategy for Kinase Targets by Considering Protein Flexibility

(2014) Sheng Tian et al.   Journal of Chemical Information and Modeling

UniProt: a hub for protein information

(2014)   NUCLEIC ACIDS RESEARCH

Luteolin induces intrinsic apoptosis via inhibition of E6/E7 oncogenes and activation of extrinsic and intrinsic signaling pathways in HPV-18-associated cells

(2014) SUNYOUNG HAM et al.   ONCOLOGY REPORTS

The E6AP Binding Pocket of the HPV16 E6 Oncoprotein Provides a Docking Site for a Small Inhibitory Peptide Unrelated to E6AP, Indicating Druggability of E6

(2014) Katia Zanier et al.   PLoS One

Structure Based Identification and Characterization of Flavonoids That Disrupt Human Papillomavirus-16 E6 Function

(2013) Jonathan J. Cherry et al.   PLoS One

Structural Basis for Hijacking of Cellular LxxLL Motifs by Papillomavirus E6 Oncoproteins

(2013) K. Zanier et al.   SCIENCE

MMPBSA.py: An Efficient Program for End-State Free Energy Calculations

(2012) Bill R. Miller et al.   Journal of Chemical Theory and Computation

Solution Structure Analysis of the HPV16 E6 Oncoprotein Reveals a Self-Association Mechanism Required for E6-Mediated Degradation of p53

(2012) Katia Zanier et al.   STRUCTURE

PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKaPredictions

(2011) Mats H. M. Olsson et al.   Journal of Chemical Theory and Computation

Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Simulations

(2010) Tingjun Hou et al.   Journal of Chemical Information and Modeling

Structural Survey of Zinc-Containing Proteins and Development of the Zinc AMBER Force Field (ZAFF)

(2010) Martin B. Peters et al.   Journal of Chemical Theory and Computation

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

(2009) Garrett M. Morris et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The human papillomavirus E7 oncoprotein

(2008) Margaret E. McLaughlin-Drubin et al.   VIROLOGY

Papillomavirus E6 proteins

(2008) Heather L. Howie et al.   VIROLOGY