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A study of 5-lipoxygenase inhibitors invoking DFT-based descriptor nucleophilicity index

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Abstract

The overproduction of pro-inflammatory mediators is controlled by leukotrienes, viz. the 5-lipoxygenase inhibitors. These hold therapeutic importance in the treatment of a range of diseases such as rheumatoid arthritis, asthma, inflammatory bowel infection, and some forms of cancer. Owing to this, there has been an increase in the exploration of competent therapeutic agents meant for protein 5-lipooxygenase and at present, this practice is largely dependent on Quantitative Structure–Activity Relationship (QSAR). Nucleophilicity index is a significant electronic parameter which plays a crucial part in such studies. In this work, QSAR models are developed for some derivatives of benzoquinone in terms of nucleophilicity index invoking regression approach. The study entails prediction of inhibitory activity in terms of inhibitory concentration. Robustness and predictability of the nucleophilicity index–QSAR model is tested through cross-validation and test set activity prediction. Satisfactory results are produced by the model presenting the reliability of using nucleophilicity index as descriptor for inhibitory activity studies. It is, however, recommended that for future studies the above descriptor should be employed together with other relevant descriptors.

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Acknowledgements

Dr. Tanmoy Chakraborty is thankful to Sharda University for providing computational and a research facility.

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Authors and Affiliations

  1. Department of Chemistry, Manipal University Jaipur, Jaipur, Rajasthan, 300307, India

    Poonam Yadav, Hiteshi Tandon & Babita Malik

  2. Department of Chemistry and Biochemistry, School of Basic Sciences and Research, Sharda University, Greater Noida, Uttar Pradesh, 201310, India

    Tanmoy Chakraborty

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  1. Poonam Yadav
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  2. Hiteshi Tandon
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  3. Babita Malik
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  4. Tanmoy Chakraborty
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Correspondence to Hiteshi Tandon or Tanmoy Chakraborty.

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Yadav, P., Tandon, H., Malik, B. et al. A study of 5-lipoxygenase inhibitors invoking DFT-based descriptor nucleophilicity index. Monatsh Chem 153, 651–656 (2022). https://doi.org/10.1007/s00706-022-02953-5

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  • DOI: https://doi.org/10.1007/s00706-022-02953-5

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