This review article is, in a way, different from traditional review articles in that, besides being informative and reporting on the past published work in the area of graphical representation of complex biological data, it has an additional purpose in being provocative with respect to potentials of novelty in the future, rather than dwelling excessively on the accomplishments of the past. The review is factual; it is introductory and trying to be comprehensive with respect to its central topic—the graphical representation of proteins. Because it covers a topic, which may be viewed to be out of the mainstream avenue of comparative protein studies and an outline of events along a path not frequently trodden, we included sufficient introductory material on closely related topics of graphical representations of DNA and the secondary structure of RNA. It is not possible to study and understand proteins without studying and understanding DNA and RNA, so inclusion of material on DNA and RNA has been almost mandatory.
COBISS.SI-ID: 4616218
Antioxidative activity expressed as protection of thymidine has been investigated for a set of 30 pulvinic acid derivatives. A combination of in vitro testing and in silico modeling was used for synthesis of new potential antioxidants. Experimental data obtained from a primary screening test based on oxidation under Fenton conditions and by an UV exposure followed by back-titration of the amount of thymidine remaining intact have been used to develop a computer model for prediction of antioxidant activity. Structural descriptors of 30 compounds tested for their thymidine protection activity were calculated in order to define the structure-property relationship and to construct predictive models. Due to the potential nonlinearity, the counter-propagation artificial neural networks were assessed for modeling of the antioxidant activity of these compounds. The optimized model was challenged with 80 new molecules not present in the initial training set. The compounds with the highest predicted antioxidant activity were considered for synthesis. Among the predicted structures, some coumarine derivatives appearedto be especially interesting. One of them was synthesized and tested on in vitro assays and showed some antioxidant and radioprotective activities,which turned out as a promising lead toward more potent antioxidants.
COBISS.SI-ID: 4862234
Optimization procedure of gradient separations in ion-exchange chromatography using simplex optimization method in combination with the computer simulation program for ion-exchange chromatography is presented. The optimization of parameters describing gradient profile for the separation in ion chromatography is based on the optimization criterion obtained from calculated chromatograms. The optimization criterion depends on the parameters used for calculations and thus exhibits the quality of gradient conditions for the separation of the analytes. Simplex method is used to calculate new gradient profiles in order to reach optimum separations for the selected set of analytes. The Simplex algorithm works stepwise, for each new combination of parameters that describe the gradient profile a new calculation is performed and from the calculated chromatogram the optimization criterion is determined. The proposed method is efficient and may reduce the time and cost of analyses of complex samples with ion-exchange chromatography.
COBISS.SI-ID: 4729626