One of the urgent problems in contemporary science is the searching and targeted synthesis of compounds, which is used to regulate the number of pests of agricultural crops. The molecules Leu-gallatostatin-4, drostatin-3, schistostatin-6 and allatostatin-4, which belong to the family of allatostatin and play a key role in regulating the processes of synthesis and isolation of juvenile hormones in various insect species, in particular, Calliphora Vomitoria, Drosophilla melanogaster, Shistostocerca gregaria are among these compounds. An important role in the realization of the functions of allatostatin is played by their conformational properties and three-dimensional spatial organization, the study of which is necessary for understanding the mechanisms of the functioning of these compounds at the molecular level. In this paper, methods of theoretical conformational analysis and molecular dynamics and based on a step-by-step approach are used to study the spatial structure, conformational properties, and mobility of the side chains of these compounds.
neuropeptides, structure, conformational analysis, molecular dynamics
1. Lenz C., Williamson M. et al. Molecular cloning and genomic organization of a second probable allatostatin receptor from Drosophila melanogaster. Biochemical and Biophysical Research Communications, 2000, vol. 273, no. 2, pp. 571-577.
2. Hewes R.S., Taghert P.H. Neuropeptides and Neuropeptide Receptors in the Drosophila melanogaster Genome. Genome Res., 2001, vol. 11, no. 6, pp. 1126-1142.
3. Audsley N., Weaver R.J. et al. Juvenile hormone biosynthesis by corpora allata of larval tomato moth, Lacanobia oleracea, and regulation by Manduca sexta allatostatin and allatotropin. Insect Biochemistry and Molecular Biology, 2000, vol. 30, no. 8-9, pp. 681-689.
4. Momany F.A., McGuire R.F., Burgess A.W., Scheraga H.A. Energy parameters in polypeptides: Geometric parameters, partial atomic charges, nonbonded interaction for naturally occuring amino acid. Phys. Chem., 1975, vol. 79, pp. 2361-2381.
5. Mills I., et al. IUPAC-IUB Quantity, Units and Symbols in Physical Chemistry. Blackwell Scientific Publications, Oxford, 1988, vol. 39.
6. Balabaev N.K., Lemak A.S. Molecular dynamics simulation of ferredoxin in different electronic states. Laser Spectroscopy of Biomolecules, E.I. Korppi-Tommola, Ed., Proc. SPIE 1921, 1993, pp. 375-385.
7. Brooks B.R., Bruccoleri R.E., Olafson B.D., States D.J., Swaminathan S., Karplus M. CHARMM: A program for macromolecular energy minimization, and dynamics calculations. J.Comput.Chemistry, 1983, vol. 4, no. 2, pp. 187-217.
8. Maksumov I.S., Ismailova L.I., Gojayev N.M. Program for semiempirical calculation of conformations of molecular complexes on a computer. Journal of Structural Chemistry, 1983, vol. 24, no. 4, pp.147-148.
