QSAR Analysis of the Effect of Metal Ions on the Peptidase Bacillus thuringiensis var. israelensis IMV B-7465 Activity

Background. The catalytic activity of enzymes, which is their most important characteristic, can change significantly under the influence effectors, for example, metal ions, and subject special studies that are biochemistry, biotechnology, medicine, other branches science. Usually, enzymes in presence metals assessed by rate enzymatic reaction. However, conducting such experimental studies, especially new as case peptidase Bacillus thuringiensis var. israelensis IMV B-7465, requires significant resources extensive kinetic studies. Therefore, it advisable to use methods computational chemistry, basic task search structure–property relationship, build a model assess effect ions on with high degree probability. Objective. We aimed develop QSAR models analysis prediction B-7465. Methods. was studied determining proteolytic after co-incubation 30 min 0.0167 M Tris-HCl buffer solution (pH 7.5, 37 °C). final concentration chlorides Li+; Na+; K+; Cs+; Cu2+; Be2+; Mg2+; Ca2+; Sr2+; Ba2+; Zn2+; Cd2+; Hg2+; Cr3+; Mn2+; Co2+; Ni2+ 4 mmol/dm3. To quantitative we used reference data properties well trend vector random forest methods. Results. A study B-7465 showed some (Li+, Mn2+ и Co2+) activated peptidase, while others (Cu2+, Be2+, Cd2+, Hg2+, Cr3) inhibited enzyme activity. Adequate statistical without classification errors class test set were constructed nonlinear Both show characteristics affecting electronegativity (ENPol), first ionization potential (IP1), entropy aqueous (S), electron affinity energy (Eae). Conclusions. combination allow adequately describing due descriptors reflecting certain balance electron-donating electron-accepting (electronegativity, potential, energy) thermodynamic (entropy solvation). give similar values importance descriptors, but only method allows us analyze direction specific ions.