Conformations and electronic properties of a series of imidazobenzodiazepines are investigated by AM1 semi-empirical quantum mechanics method. It is shown that substitution of Cl in position 7 instead of 8, changes the geometry of the seven membered lactam ring; this may put the N5 nitrogen in a better positon to act as a hydrogen bond acceptor, and the phenyl ring in position 6 is probably...

Although an X-ray crystal structure of lactose permease (LacY) has been presented with bound galactopyranoside, neither the sugar nor the residues ligating the sugar can be identified with precision at ~3.5 Å. Therefore, additional evidence is important for identifying side chains likely to be involved in binding. On the basis of a clue from site-directed alkylation suggesting that Asn272, Gly2...

In this study, we present the DNA-Binding Site Identifier (DBSI), a new structure-based method for predicting protein interaction sites for DNA binding. DBSI was trained and validated on a data set of 263 proteins (TRAIN-263), tested on an independent set of protein-DNA complexes (TEST-206) and data sets of 29 unbound (APO-29) and 30 bound (HOLO-30) protein structures distinct from the training...

introduction: differentiation between infection and sterile inflammation is one of the most difficult medical problems and is relevant in many clinical situations. scintigraphy with radiolabeled antibiotics, еspecially labeled fluoroquinolones, is a promising tool for diagnosing bacterial inflammation. we have attempted to synthesize 99mtc-norfloxacin and studied its properties in experiment. m...

disposition and transportation of anticancer drugs by human serum albumin (hsa) affects their bioavailability, distribution and elimination. in this study, the interaction of a set of anticancer drugs with hsa was investigated by molecular dynamics and molecular docking simulations. the drugs' activities were analyzed according to their docking scores, binding sites and structural descriptors. ...

There is now considerable evidence that emotion plays an important role in negotiation. Emotions, such as anger and happiness, affect concession-making, not only in human vs. human negotiations but also in human vs. agent negotiations. Recent research has demonstrated the impact of emotional expressions in morally-charged negotiations. Thus, taking people’s moral concerns into account is crucia...