A simple model for predicting the free energy of binding between anthracycline antibiotics and DNA.

• Authors: Witold R Rudnicki , Małgorzata Kurzepa , Teresa Szczepanik , Waldemar Priebe , Bogdan Lesyng
• Languages of publication: EN

Abstracts

EN

A theoretical model for predicting the free energy of binding between anthracycline antibiotics and DNA was developed using the electron density functional (DFT) and molecular mechanics (MM) methods. Partial DFT-ESP charges were used in calculating the MM binding energies for complexes formed between anthracycline antibiotics and oligodeoxynucleotides. These energies were then compared with experimental binding free energies. The good correlation between the experimental and theoretical energies allowed us to propose a model for predicting the binding free energy for derivatives of anthracycline antibiotics and for quickly screening new anthracycline derivatives.

Keywords

EN

anthracyclines; free energy; modelling; DNA

• Publisher: Polish Biochemical Society
• Journal: Acta Biochimica Polonica
• Year: 2000
• Volume: 47
• Issue: 1
• Pages: 1-9

Dates

published

2000

received

1999-10-25

Contributors

author

Witold R Rudnicki

• Interdisciplinary Centre for Mathematical and Computational Modelling, Warsaw University, A. Pawińskiego 5A, 02-106 Warszawa, Poland

author

Małgorzata Kurzepa

• Department of Biophysics, Warsaw University, F. Żwirki i S. Wigury 93, 02-089 Warszawa, Poland

author

Teresa Szczepanik

• Department of Biophysics, Warsaw University, F. Żwirki i S. Wigury 93, 02-089 Warszawa, Poland

author

Waldemar Priebe

• The University of Texas M. D. Anderson Cancer Center, Houston, TX 77030, U.S.A.

author

Bogdan Lesyng

• Interdisciplinary Centre for Mathematical and Computational Modelling, Warsaw University, A. Pawińskiego 5A, 02-106 Warszawa, Poland

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