Identifying and Assessing Putative Allosteric Sites and Modulators for CXCR4 Predicted through Network Modeling and Site Identification by Ligand Competitive Saturation

Keyphrases

• Network Model 100%
• Allosteric Site 100%
• Model Identification 100%
• C-X-C Chemokine Receptor Type 4 (CXCR4) 100%
• Allosteric Modulator 100%
• Site Identification by Ligand Competitive Saturation (SILCS) 100%
• Allosteric Binding Site 40%
• Antagonism 20%
• High Capacity 20%
• Monte Carlo 20%
• Anticancer Agents 20%
• Local Motion 20%
• Computational Approach 20%
• Network Analysis 20%
• Ligand Binding 20%
• Gliding 20%
• Transmembrane Region 20%
• Cancer Types 20%
• Conformational Dynamics 20%
• Computer-aided Drug Design 20%
• Allosteric Communication 20%
• Global Motion 20%
• HIV Protease Inhibitors 20%
• In Vitro Assay 20%
• Dimeric Form 20%
• Druggability 20%
• Hinge Region 20%
• Homodimer 20%
• Gaussian Network Model 20%
• Extracellular Region 20%
• FDA-approved Drugs 20%
• Antifungal Drugs 20%
• Chemokine Ligand 12 (CXCL12) 20%
• Functional Assay 20%
• Screening Campaign 20%
• Antimalarial Drugs 20%
• Agonism 20%
• Computational pipeline 20%
• Receptor Dynamics 20%
• Orthosteric 20%
• Chemokine Receptor CXCR4 20%
• HIV-1 Infection 20%
• Residue Interaction Network Analysis 20%
• Arrestin 20%
• Inhibitor Drug 20%
• Dynamic Base 20%
• Allosteric Inhibitor 20%
• Hub Residues 20%
• Hit Compound 20%
• Single Compounds 20%

Biochemistry, Genetics and Molecular Biology

• Allosteric Site 100%
• CXCR4 100%
• Dynamics 33%
• Binding Site 33%
• Human Immunodeficiency Virus 1 16%
• Motion 16%
• Ligand Binding 16%
• Anticancer 16%
• Hinge Region 16%
• Gaussian Distribution 16%
• Arrestin 16%
• Chemokine Receptor 16%
• Computer-Aided Drug Design 16%
• HIV Protease Inhibitor 16%