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).

• Authors: Victor E Kuz'min , Anatoly G Artemenko , Victor P Lozitsky , Eugene N Muratov , Alla S Fedtchouk , Natalia S Dyachenko , Lidiya N Nosach , Tatiyana L Gridina , Larisa I Shitikova , Liubov M Mudrik , Aleksey K Mescheriakov , Vladislav A Chelombitko , Andrey I Zheltvay , Jean-Jaques Vanden Eynde
• Languages of publication: EN

Abstracts

EN

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.

Keywords

EN

macrocyclic pyridinophanes; anticancer and antiviral activity; 4D QSAR

• Publisher: Polish Biochemical Society
• Journal: Acta Biochimica Polonica
• Year: 2002
• Volume: 49
• Issue: 1
• Pages: 157-168

Dates

published

2002

received

2001-09-10

revised

2002-01-31

accepted

2002-02-10

Contributors

author

Victor E Kuz'min

• I.I Mechnikov Odessa National University, Odessa, Ukraine

author

Anatoly G Artemenko

• A.V. Bogatsky Physico-Chemical Institute of the National Academy of Sciences of Ukraine, Odessa, Ukraine

author

Victor P Lozitsky

• Ukrainian Mechnikov Research Anti-Plague Institute, Odessa, Ukraine

author

Eugene N Muratov

• A.V. Bogatsky Physico-Chemical Institute of the National Academy of Sciences of Ukraine, Odessa, Ukraine

author

Alla S Fedtchouk

• Ukrainian Mechnikov Research Anti-Plague Institute, Odessa, Ukraine

author

Natalia S Dyachenko

• D.K. Zabolotny Institute of Microbiology and Virology, Kyiv, Ukraine

author

Lidiya N Nosach

• D.K. Zabolotny Institute of Microbiology and Virology, Kyiv, Ukraine

author

Tatiyana L Gridina

• Ukrainian Mechnikov Research Anti-Plague Institute, Odessa, Ukraine

author

Larisa I Shitikova

• Ukrainian Mechnikov Research Anti-Plague Institute, Odessa, Ukraine

author

Liubov M Mudrik

• Ukrainian Mechnikov Research Anti-Plague Institute, Odessa, Ukraine

author

Aleksey K Mescheriakov

• I.I Mechnikov Odessa National University, Odessa, Ukraine

author

Vladislav A Chelombitko

• I.I Mechnikov Odessa National University, Odessa, Ukraine

author

Andrey I Zheltvay

• I.I Mechnikov Odessa National University, Odessa, Ukraine

author

Jean-Jaques Vanden Eynde

• University of Mons-Hainaut, Mons, Belgium

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