Pharmacophore-based virtual screening of novel HIV-1 fusion inhibitors mimicking potent and broad neutralizing antibody 10e8
نویسندگان
چکیده
منابع مشابه
Identification of Novel HIV-1 Fusion Inhibitor Scaffolds by Virtual Screening, High-Throughput Docking and Molecular Dynamics Simulations
Virtual screening of entry inhibitor scaffolds mimicking anti-HIV-1 broadly neutralizing antibody 10e8 was carried out and evaluation of their potential inhibitory activity was performed using high-throughput docking and molecular dynamics simulations. The calculations identified eight small molecules exhibiting a high affinity to the membrane-proximal external region of the HIV-1 coat protein ...
متن کاملPharmacophore Based Virtual Screening Approach to Identify Selective PDE4B Inhibitors
Phosphodiesterase 4 (PDE4) has been established as a promising target in asthma andchronic obstructive pulmonary disease. PDE4B subtype selective inhibitors are known toreduce the dose limiting adverse effect associated with non-selective PDE4B inhibitors. Thismakes the development of PDE4B subtype selective inhibitors a desirable research goal. Toachieve this goal, ligand based pharmacophore m...
متن کاملPharmacophore Based Virtual Screening Approach to Identify Selective PDE4B Inhibitors
Phosphodiesterase 4 (PDE4) has been established as a promising target in asthma andchronic obstructive pulmonary disease. PDE4B subtype selective inhibitors are known toreduce the dose limiting adverse effect associated with non-selective PDE4B inhibitors. Thismakes the development of PDE4B subtype selective inhibitors a desirable research goal. Toachieve this goal, ligand based pharmacophore m...
متن کاملStructural basis for broad neutralization of HIV-1 through the molecular recognition of 10E8 helical epitope at the membrane interface
The mechanism by which the HIV-1 MPER epitope is recognized by the potent neutralizing antibody 10E8 at membrane interfaces remains poorly understood. To solve this problem, we have optimized a 10E8 peptide epitope and analyzed the structure and binding activities of the antibody in membrane and membrane-like environments. The X-ray crystal structure of the Fab-peptide complex in detergents rev...
متن کاملDiscovery of Novel Glucagon Receptor Antagonists Using Combined Pharmacophore Modeling and Docking
Glucagon and the glucagon receptor are most important molecules control over blood glucose concentrations. These two molecules are very important to studies of type 2 diabetic patients. In literature, several classes of small molecule antagonists of the human glucagon receptor have been reported. Glucagon receptor antagonist could decrease hepatic glucose output and improve glucose control in d...
متن کامل