Introducing many copies of a ligand to search binding sites: A new approach speed up the fragment based drug discovery (FBDD) process.

objective(s) staphylococcus aureus is a foremost source of numerous nosocomial and community acquired infections. antibiotic therapy for vancomycin resistant s. aureus (vrsa) can not promise the eradication of infections. since adhesion is the major route of infections, adhesin based vaccine could suppress s. aureus infections. fibronectin binding protein a (fnbpa) and clumping factor a (clfa) ...

UV-visible and Fluorescence spectroscopic methods were employed to study the interaction of human serum albumin (HSA) with Valacyclovir Hydrochloride. Additionally, molecular dynamics and molecular docking simulations were used to visualize and specify the binding site of Valacyclovir Hydrochloride. The Stern-Volmer and van't Hoff equations along with spectroscopic observations, were used to de...

The 70% ethanol extract of Artemisia campestris was screened to find PPARγ ligands using the ligand-responsive chimera luciferase reporter system. Capillartemisin B identified as a ligand that stimulated lipid accumulation in 3T3-L1 cells. By further purification from large-scale preparation methanol campestris, we isolated and eupatilin santaflavone ligands. Weak activity or assay enhanced by ...

AChE is an enzyme that is predominate in a healthy brain, while BChE is considered to play a minor role in regulating the levels of ACh (memory molecule) in the brain. In addition to setting the ACh level, these two enzymes also facilitate Aβ aggregation by forming stable complexes and participate in the abnormal phosphorylation of the tau protein, which also contribute to the development of Al...

Retinoic acid receptors (RARs) and retinoid X (RXRs) form heterodimers that activate target gene transcription by recruiting co-activator complexes in response to ligand binding. The nuclear receptor (NR) TIF2 mediates this recruitment interacting with the ligand-binding domain (LBD) of NRs trough interaction (TIF2NRID) containing three highly conserved ?-helical LxxLL motifs (NR-boxes). precis...

The efficacy of activation methods and coupling were studied in the context of performance in batch and fixed bed binding experiments utilizing cell culture fluids or blood plasma as feedstock. Conclusions were drawn regarding selection of solid phase according to pore size, rigidity, pH stability, Chemistry of derivation and activation, and gross concentration of immobilized ligand require...

The complex [(PhCH2NC)AuCl], 1, was prepared by the reaction of [(Me2S)AuCl], A, with an equimolar amount of benzyl isocyanide (PhCH2NC) ligand. Through a salt metathesis reaction, the chloride ligand in 1 was replaced by potassium benzothiazole-2-thiolate (Kbt) and potassium benzoimidazole-2-thiolate (Kbi) to a...

Abstract Molecular docking is one of the most popular computational tools for hit discovery step in drug design. However, there ample room improvement docking's ability to identify correct binding modes and discriminate active from decoy compounds. dynamics (MD) simulations protein–ligand structures have been shown be effective improving results. Here, we present CHARMM‐GUI high‐throughput simu...