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QSAR of anti-inflammatory drugs

The computer analysis of relations between molecular structures and their biological activity using fragment-based methods is very useful to draw conclusions for the understanding of drug action and for the development of more efficient non-toxic drug candidates.

We used the computer system SARD-21 (Structure Activity Relationship & Design) to investigate common structural features (fragments and substituents) typical for high- and low-effective non-steroid anti-inflammatory drugs (NSAIDs) succesfully.

This derived information has been used for the model for prediction of anti-inflammatory effectiveness of medicines with 76% and 81% level of recognition by two methods. This information could be used for creating new highly effective NSAIDs, and for increasing effectiveness of already known components.

In a second part of this paper the interrelation between structure and efficacy for anti-inflammatory drug action is carried out using traditional QSAR with descriptors from topology and from quantum-mechanical calculations followed by regression models from modelling.

The aim of this paper is to compare both molecular approaches of molecular design of drugs.

References

  1. 1.

    Khayrullina VR, et al: Russ Chem Bull, Int Ed. 2006, 55: 1-10.1007/s11172-006-0208-0.

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Correspondence to Veronica R Khayrullina.

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Keywords

  • Regression Model
  • Structural Feature
  • Computer System
  • Drug Action
  • Computer Analysis