E ISSN: 2583-049X

International Journal of Advanced Multidisciplinary Research and Studies

Volume 2, Issue 1, 2022

2D QSAR Studies on an assay of Pyrazole derivatives to inhibit IL4-JAK1-STAT6 pathway to find out herbal remedy for Asthma

Author(s): SV Manoj, DB Ambili Raj, Sarithamol S, Arya Rajan P, Divya V, Lini K Mathew


Asthma is characterized as airway inflammation resulting in breathing and chronic coughing problems. Treatments of asthma include inhaled corticosteroids, broncho dilators, DNA vaccines and leukotriene modifiers. But their drawbacks include vomiting, weakness, mental and growth retardation. Asthmatic inflammation can be reduced by the inhibition of JAK (Janus Kinase) family of tyrosine kinases. Our present study focuses on 2D Quantitative Structural Activity Relationship studies on pyrazole derivatives having minimum inhibitory concentration against JAK 1 protein which was identified by Brubaker et al. The 2D QSAR model furnished in the study proved its prediction ability (R2 = 0.6522, p > 0.000, F = 9.548, cross correlation coefficient of the test set molecules Q2test =0.602542) and showed that positive ionization (POS), hydrogen bond donor sites (HBD) and topological descriptors influenced the prediction of the dataset. The developed 2 D QSAR model was used to check anti-asthmatic activity of 13 phytochemicals taken from Duke’s phytochemicals database. Out of these cyanidin exhibited highest activity. Our findings indicate the potency of cyanidin against JAK 1 protein for the inhibition of asthma.

Keywords: Asthma, 2-D QSAR, JAK-STAT Pathway, Regression, Cross-Validation, Correlation Coefficient, Phytochemicals

Pages: 4-11

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