Chiral separations of five β-adrenergic antagonists (propranolol, esmolol, atenolol, metoprolol, and bisoprolol) were studied by capillary electrophoresis using six cyclodextrins (CDs) as the chiral selectors. Carboxymethylated-β-cyclodextrin (CM-β-CD) exhibited a higher enantioselectivity power compared to the other tested CDs. The influences of the concentration of CM-β-CD, buffer pH, buffer ...

Indolethylamine-N-methyltransferase (INMT) is a Class 1 transmethylation enzyme known for its production of N,N-dimethyltryptamine (DMT), a hallucinogen with affinity for various serotonergic, adrenergic, histaminergic, dopaminergic, and sigma-1 receptors. DMT is produced via the action of INMT on the endogenous substrates tryptamine and S-adenosyl-l-methionine (SAM). The biological, biochemica...

Glycosaminoglycans (GAGs) are anionic polysaccharides, which participate in key processes in the extracellular matrix by interactions with protein targets. Due to their charged nature, accurate consideration of electrostatic and water-mediated interactions is indispensable for understanding GAGs binding properties. However, solvent is often overlooked in molecular recognition studies. Here we a...

The co-crystal of HA X-31 and a promising small molecule inhibitor, tert-butyl hydroquinone (TBHQ) 1 , was solved back in 2008 (PDBID: 3EYM) 8. Visual inspection of the 3EYM's TBHQ binding pocket via Chimera 7 reaffirmed TBHQ's drug-like potential and the interactions noted in Russel et al. The structural differences between Group 1 and Group 2 HA were confirmed using the matchmaker function pr...

A new drug takes a long time and is expensive to introduce.By using insilico design, you can save money. Utilizing computational software, novel Schiff's base Dibenzosuberenone derivative was designed molecular docking studies were performed autodock software. To predict Absorption, Distribution, Metabolism, Excretion, Molecular Properties of derivatives, screening performed. It should be exami...

Different classes of compounds were investigated for their binding affinities into different protein tyrosine kinases (PTKs) employing a novel flexible ligand docking approach by using AutoDock 3.05 and 4. These compounds include many flavin analogs, which were developed in our group with varying degrees of cytotoxic activity (comparable or moderately superior to cisplatin and ara-c), and datab...

Kinases are phosphate catalysing enzymes that have traditionally proved difficult to target against ligands,and hence inefficacious in drug development. There two colluding reasons for this. First is the issue of specificity. The homogeneity exists between kinase ATP-binding pockets makes it a non-realisable developcompounds would inhibit only one out 538 protein kinases encoded by human genome...