the calcium binding sites of bakers' yeast transketolase (tk) was elucidated by estimating the pka values of the functional groups that bind to calcium. these pka's were found to be 6.25 and 7.2 relating to the pka's of the two immidazol moieties of histidine residues on the enzyme. the rate of the binding of calcium to the enzyme was obtained separately as a function of ph. maxi...

Thirty-one Cephalosporin compounds were modeled using the multivariate image analysis and applied to the quantitative structure activity relationship (MIA-QSAR) approach. The acid dissociation constants (pKa) of cephalosporins play a fundamental role in the mechanism of activity of cephalosporins. The antimicrobial activity of cephalosporins was related to their first pKa by different models. B...

backgroud: protein-protein interaction, plays a key role in signal transduction in signaling pathways. different approaches are used for prediction of these interactions including experimental and computational approaches. in conventional node-edge protein-protein interaction networks, we can only see which proteins interact but ‘structural networks’ show us how these proteins interact which ca...

Thirty-one Cephalosporin compounds were modeled using the multivariate image analysis and applied to the quantitative structure activity relationship (MIA-QSAR) approach. The acid dissociation constants (pKa) of cephalosporins play a fundamental role in the mechanism of activity of cephalosporins. The antimicrobial activity of cephalosporins was related to their first pKa by different models. B...

In this study, the direct determination of cefixime as an anti-bacterial agent, in pharmaceutical formulations, urine and human blood plasma was conducted based on spectrophotometric measurements using parallel factor analysis (PARAFAC) and partial least squares (PLS). The calibration set was composed of fourteen solutions in the range of 0.50- 9.00 µg mL-1. PLS models were calculated at each p...

We review the role of signaling pathways in regulation key processes merozoite egress and red blood cell invasion by Plasmodium falciparum and, particular, importance second messengers, cAMP Ca 2+ , cyclic nucleotide dependent kinases. cAMP-dependent protein kinase (PKA) is comprised cAMP-binding regulatory, catalytic subunits. The less well conserved pockets should make analogs attractive drug...

: in this work, different levels of theory containing hf, b3lyp, and mp2 with different basis sets such as 6-31g, 6-31g*, 6-311g, 6-311+g, 6-31+g*, 6-31+g are used to predict relative acidity constants of some aniline derivatives. three different kinds of radii containing uahf, bondi, and pauling are used to study how cavity forms change acidity constants. in all cases, dpcm model is used to si...