To highlight why ligand desolvation is important, we discover new chemical probes for CXCR4, a protein target implicated in cancer and HIV. En route, we create the LogAUC metric and the DUD-E benchmarking dataset to better assess retrospective docking performance....
Docking calculationsProtein evolutionHydrogen bondsHydrophobic interactionsThe protein WrbA from Escherichia coli is the founding member of a class of novel multimeric flavodoxin-like proteins implicated in defense against oxidative stress. Although, WrbA is predicted to share the twisted α/β open-sheet...
Molecular dockingMolecular DynamicsFree Energy of BindingThe SARS〤oVpandemic is the biggest health concern today, but until now there is no treatment. One possible drug target is the receptor binding domain (RBD) of the coronavirus' spike protein, which recognizes the human angiotensinヽonverting ...
(PI),are preferentially located in the inner layer of the PM,creating electrostatic charges for the docking of membrane-associated and cytoplasmic proteins carrying polybasic stretches of amino acids.However,there is emerging evidence that reversible changes in the distribution of these lipids take ...
Homology modeling and molecular docking were used to predict the modes of quinidine binding to the wild-type and mutant enzymes; these were able to rationalize the experimental observations.doi:10.1074/jbc.M505974200Lesley A. McLaughlinMark J.I. Paine...
Acute myeloid leukemia (AML) is a myeloid malignancy carrying a heterogeneous molecular panel of mutations participating in the blockade of differentiation and the increased proliferation of myeloid hematopoietic stem and progenitor cells. The historical “3 + 7” treatment (cytarabine and daunorubicin) ...
is strongly dependent on scavenger receptor B-I (SR-BI), which is for the HDL-docking receptor [21]. In the rodent model, cholesterol from HDL served as the primary source of cholesterol for Sertoli cells [22]. Although the reason for this is still unclear, only cholesterol from HDL ...
It is worth, at this point, refreshing the memory of the reader with the way those compounds are discovered at the bench level, even though some new approaches are rising, based on the in silico docking of millions of compounds on the crystallographic structure of a given GPCR. Today, the...
TK activity is required to phosphorylate substrates on tyrosine residues, including autophosphorylation, allowing the recruitment of signaling partners at docking sites. Tyrosine phosphorylation controls the signaling pathways involved in many cellular processes such as cell growth, proliferation, differentiation...
The natural history of the BoNTs and their producing bacteria is still in progress. From the suspicion of a neurotoxic compound in some contaminated foods responsible for a severe neurological disease to the characterization of BoNT activity in the neuroexocytosis process at the molecular and ...