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Related Experiment Videos

Are calculated log P values for some guanine derivatives by different computer programs reliable?

A Kristl1, S Pecar, V Kmetec

  • 1University of Ljubljana, Faculty of Pharmacy, Askerceva 7, 1000, Ljubljana, Slovenia.

International Journal of Pharmaceutics
|June 17, 1999
PubMed
Summary

Computer programs for calculating octanol/water partition coefficients (log P) of guanine derivatives were unreliable. Conventional shake-flask methods provided more dependable log P values for these compounds.

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Area of Science:

  • Medicinal Chemistry
  • Computational Chemistry
  • Pharmacokinetics

Background:

  • Lipophilicity, indicated by the octanol/water partition coefficient (log P), is crucial for drug absorption, distribution, metabolism, and excretion (ADME).
  • Accurate log P determination is essential for predicting drug behavior and designing new therapeutic agents.
  • Guanine derivatives are a significant class of compounds with various biological activities.

Purpose of the Study:

  • To evaluate the reliability of commercially available computer programs for calculating log P values.
  • To compare computational log P predictions with experimental values for guanine derivatives.
  • To assess the suitability of computational methods for lipophilicity assessment in drug discovery.

Main Methods:

  • Calculation of n-octanol/water log P values for guanine derivatives, acyclovir, deoxyaciclovir, and their acetylated forms using multiple computer programs.

Related Experiment Videos

  • Experimental determination of log P values using the conventional shake-flask method.
  • Comparative analysis of predicted versus experimentally determined log P values.

    • Main Results:

    • Commercially available computer programs yielded unreliable log P values for the examined guanine derivatives.
    • Significant discrepancies were observed between computationally predicted and experimentally determined log P values.
    • The accuracy of computational log P prediction varied among the tested programs and guanine derivatives.

    Conclusions:

    • Current computational programs are not sufficiently reliable for accurate log P prediction of guanine derivatives.
    • Experimental methods like the shake-flask method remain essential for precise lipophilicity assessment.
    • Further development of computational algorithms is needed to improve log P predictions for complex molecules like guanine derivatives.