The analysis of structure-anticancer and antiviral activity relationships for macrocyclic pyridinophanes and their analogues on the basis of 4D QSAR models (simplex representation of molecular structure)

A new 4D-QSAR approach has been considered. For all investigated molecules the 3D structural models have been created and the set of conformers (fourth dimension) have been used. Each conformer is represented as a system of different simplexes (tetratomic fragments of fixed structure, chirality and...

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Published in:	Acta biochimica polonica Vol. 49; no. 1; pp. 157 - 168
Main Authors:	Kuz'min, Victor E, Artemenko, Anatoly G, Lozitsky, Victor P, Muratov, Eugene N, Fedtchouk, Alla S, Dyachenko, Natalia S, Nosach, Lidiya N, Gridina, Tatiyana L, Shitikova, Larisa I, Mudrik, Liubov M, Mescheriakov, Aleksey K, Chelombitko, Vladislav A, Zheltvay, Andrey I, Vanden Eynde, Jean-Jaques
Format:	Journal Article
Language:	English
Published:	Poland 01-01-2002
Subjects:	Antineoplastic Agents - pharmacology Antiviral Agents - pharmacology Humans In Vitro Techniques Models, Molecular Neoplasms - drug therapy Quantitative Structure-Activity Relationship Tumor Cells, Cultured - drug effects
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Summary:	A new 4D-QSAR approach has been considered. For all investigated molecules the 3D structural models have been created and the set of conformers (fourth dimension) have been used. Each conformer is represented as a system of different simplexes (tetratomic fragments of fixed structure, chirality and symmetry). The investigation of influence of molecular structure of macrocyclic pyridinophanes, their analogues and certain other compounds on anticancer and antiviral (anti-influenza, antiherpes and antiadenovirus) activity has been carried out by means of the 4D-QSAR. Statistic characteristics for QSAR of PLS (partial least squares) models are satisfactory (R = 0.92-0.97; CVR = 0.63-0.83). Molecular fragments increasing and decreasing biological activity were defined. This information may be useful for design, and direct synthesis of novel anticancer and antiviral agents.
Bibliography:	ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23
ISSN:	0001-527X 1734-154X
DOI:	10.18388/abp.2002_3832