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Development of mathematical model and software for estimation of regulatory peptide complexes influence on organism
CONFORMATIONAL
ANALYSIS
OF THE CALLIFMRFAMIDES
l-5
Agayeva, Gulshen Alekper Baku State University, Azerbaijan A conformation analysis of the five insect neuropeptides from the blowfly Calliphora vomitoria, designated CalliFMRFamides 1-5, was carried out by energy calculation method. This group of five neupopeptides has the sequences: Xaa-Pro-Xaa-Gln-Asp-Phe-Met-Arg-Phe-NH2. Three peptides of them, with the N-terminal tripeptide sequences Thr-Pro-Gln-, Thr-Pro-Ser-, and Ser-Pro-SER- are able to induce fluid secretion from the isolated salivary gland of the blowfly Calliphora vomitoria, but two other members of this group the Nterminal tripeptide sequences Lys-Pro-Asn- and Ala-Pro-Gly- were inactive in this biology assay. The aim of the present work is to determine the conformational posibilities of the CalliFMRFamides 1-5, that have been provided by energy calculations. The conformational energy of the peptides is given as sum of the independent contributions of nonbonded, electrostatic, torsional interactions and hydrogen bonds. Calculation has shown that common C-terminal hexapeptide of these nonapeptides adopt a energetically favourable alpha-helical structure, while the different N-terminal tripeptides of the CalliFMRFamides l-3 form quasicyclic conformation stabilized by hydrogen bond, but the N-terminal tripeptides of the other CalliFMRFamides 4-5 form labil disordered structures. The obtained results permitted to discuss the conformation-activity relationships of the CalliFMRFamides 1-5 group neuropeptides.
DEVELOPMENT OF MATHEMATICAL MODEL AND SOFTWARE PEPTIDE COMPLEXES INFLUENCE ON ORGANISM
FOR ESTIMATION
OF REGULATORY
Koroleva, Svetlana V; Ashmarin, lgor P Moscow State University, Russia It has been shown that regulatory peptides (RP) modulate different biochemical and physiological functions of organism. Comparative estimation of regulatory role of single RP and RP groups is complicated by numerous existing RP and their polyfunctionality. The aim of this study is to create the mathematical model of RP effects, to select optimal RP-complexes with minimal side effects for future experimental investigation and to develop corresponding software. The method of vector presentation of RP effects is created. The effect of each peptide, as well as of any biologically active compound, can be represented as radius vector in n-dimensional space of biochemical and physiological functions. Estimation of distribution of points with coordinates of radius vector in this space allows to reveal regulatory system development laws and estimate role of each RP in organism functions control. From the point of view of this method the general influence of regulatory peptide complex on organisms is geometrical sum of all RP vectors from analyzed group (using additive approach at first stage of pre-experimental summarizing). Mathematical criterion of conformity of total spectrum of effects of RP complex to required changes of biological parameters of organism is scalar product (SP) of corresponding normalized vectors. The RP combinations with more SP are more effective and have minimal side effects. The software for selection of optimal RP group is created on the basis of this model. Analysis of complex influence of RP combinations in created software is carried out taking into account different types of organisms. The method presented and the software developed allow to estimate and predict spectrum of biological activities of single RP and their combinations.
ANALYSIS
OF THE CALLIFMRFAMIDES
l-5
Agayeva, Gulshen Alekper Baku State University, Azerbaijan A conformation analysis of the five insect neuropeptides from the blowfly Calliphora vomitoria, designated CalliFMRFamides 1-5, was carried out by energy calculation method. This group of five neupopeptides has the sequences: Xaa-Pro-Xaa-Gln-Asp-Phe-Met-Arg-Phe-NH2. Three peptides of them, with the N-terminal tripeptide sequences Thr-Pro-Gln-, Thr-Pro-Ser-, and Ser-Pro-SER- are able to induce fluid secretion from the isolated salivary gland of the blowfly Calliphora vomitoria, but two other members of this group the Nterminal tripeptide sequences Lys-Pro-Asn- and Ala-Pro-Gly- were inactive in this biology assay. The aim of the present work is to determine the conformational posibilities of the CalliFMRFamides 1-5, that have been provided by energy calculations. The conformational energy of the peptides is given as sum of the independent contributions of nonbonded, electrostatic, torsional interactions and hydrogen bonds. Calculation has shown that common C-terminal hexapeptide of these nonapeptides adopt a energetically favourable alpha-helical structure, while the different N-terminal tripeptides of the CalliFMRFamides l-3 form quasicyclic conformation stabilized by hydrogen bond, but the N-terminal tripeptides of the other CalliFMRFamides 4-5 form labil disordered structures. The obtained results permitted to discuss the conformation-activity relationships of the CalliFMRFamides 1-5 group neuropeptides.
DEVELOPMENT OF MATHEMATICAL MODEL AND SOFTWARE PEPTIDE COMPLEXES INFLUENCE ON ORGANISM
FOR ESTIMATION
OF REGULATORY
Koroleva, Svetlana V; Ashmarin, lgor P Moscow State University, Russia It has been shown that regulatory peptides (RP) modulate different biochemical and physiological functions of organism. Comparative estimation of regulatory role of single RP and RP groups is complicated by numerous existing RP and their polyfunctionality. The aim of this study is to create the mathematical model of RP effects, to select optimal RP-complexes with minimal side effects for future experimental investigation and to develop corresponding software. The method of vector presentation of RP effects is created. The effect of each peptide, as well as of any biologically active compound, can be represented as radius vector in n-dimensional space of biochemical and physiological functions. Estimation of distribution of points with coordinates of radius vector in this space allows to reveal regulatory system development laws and estimate role of each RP in organism functions control. From the point of view of this method the general influence of regulatory peptide complex on organisms is geometrical sum of all RP vectors from analyzed group (using additive approach at first stage of pre-experimental summarizing). Mathematical criterion of conformity of total spectrum of effects of RP complex to required changes of biological parameters of organism is scalar product (SP) of corresponding normalized vectors. The RP combinations with more SP are more effective and have minimal side effects. The software for selection of optimal RP group is created on the basis of this model. Analysis of complex influence of RP combinations in created software is carried out taking into account different types of organisms. The method presented and the software developed allow to estimate and predict spectrum of biological activities of single RP and their combinations.