Vol. 24, No. 2, 2002 (June)
	Content

THE ANALYSIS OF “STRUCTURE — ANTICANCER ACTIVITY” RELATIONSHIP IN A SET OF MACROCYCLIC PYRIDINOPHANES AND THEIR ACYCLIC ANALOGUES ON THE BASIS OF LATTICE MODEL OF MOLECULE USING FRACTAL PARAMETERS

A.G. Artemenko¹, N.A. Kovdienko², V.E. Kuz’min^1,*, G.L. Kamalov², R.N. Lozitskaya², A.S. Fedchuk³, V.P. Lozitsky³, N.S. Dyachenko⁴, L.N. Nosach⁴.

¹Odessa I.I. Mechnikov National University, Odessa, Ukraine
²A.V. Bogatsky Physico-Chemical Institute, NAS of Ukraine, Odessa, Ukraine
³Odessa I.I. Mechnikov Resarch Institute of Virology and Epidemiology, Odessa, Ukraine
⁴D.K. Zabolotny Institute of Microbiology and Virology, NAS of Ukraine, Kyiv, Ukraine

Abstract. The influence of spatial structure of macrocyclic pyridinophanes and their acyclic analogues on anticancer activity within the frameworks of lattice model of molecular structure using fractal parameters was investigated. The good-quality models (R = 0.921–0.966) with satisfactory prognostic ability (cross-validated R = 0.852–0.944) were obtained for 60 cell cultures, originated from human malignant tumors. Spatial factors, which promote and prevent anticancer activity, were detected. Obtained models can be used for direct construction of new molecules with high anticancer activity.

Key Words: macrocyclic pyridinophanes, anticancer activity, 3D-QSAR.

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