Abstract
A system of basic conformations (BC) is built by numerical harmonic analysis methods. The system allows one to classify the conformations of peptide molecules for solving QSAR problems. The contributions of BC to real conformations of melanostatin and analogous tripeptide molecules are used as descriptors in analysis of the structure-antidepressant activity relationship. The activity is correlated with BC contributions from different families of parameters using regression analysis methods. Due to this we assumed the presence of an active gap-like receptor center, which is capable of binding the peptide molecule at three fragments—C1O, C3O, and NH2, and predicted the structures of molecules possessing high antidepressant activity.
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Additional information
A. V. Bogatskii Physicochemical Institute, Ukrainian Academy of Sciences. Translated fromZhurnal Strukturnoi Khimii, Vol. 36, No. 3, pp. 509–517, May–June, 1995.
Translated by L. Smolina
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Kuzmin, V.E., Trigub, L.P., Shapiro, Y.E. et al. Shape parameters of peptide molecules as descriptors for solving QSAR problems. J Struct Chem 36, 465–473 (1995). https://doi.org/10.1007/BF02578534
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DOI: https://doi.org/10.1007/BF02578534