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Hologram Based QSAR Analysis of CXCR-2 Inhibitors

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Author(s)
Sathya. B
Issued Date
2017
Keyword
CXCR2 HQSAR
Abstract
CXC chemokine receptor 2 (CXCR2) is a prominent chemokine receptor on neutrophils. CXCR2 antagonist may reduce the neutrophil chemotaxis and alter the inflammatory response because the neutrophilic inflammation in the lung diseases is found to be largely regulated through CXCR2 receptor. Hence, in the present study, Hologram based Quantitative Structure Activity Relationship Study was performed on a series of CXCR2 antagonist named pyrimidine-5-carbonitrile-6-alkyl derivatives. The best HQSAR model was obtained using atoms, bonds, and chirality as fragment distinction parameter using hologram length 151 and 6 components with fragment size of minimum 4 and maximum 7. Significant cross-validated correlation coefficient ($q^2=0.774$ 수식 이미지) and non cross-validated correlation coefficients ($r^2=0.977$ 수식 이미지) were obtained. The model was then used to evaluate the six external test compounds and its $r^2_{pred}$ 수식 이미지 was found to be 0.614. Contribution map show that presence of cyclopropyl ring and its bulkier substituent's makes big contributions for improving the biological activities of the compounds. We hope that our HQSAR model and analysis will be helpful for future design of novel and structurally related CXCR2 antagonists.
Publisher
조선대학교 기초과학연구원
Citation
Sathya. B. (2017). Hologram Based QSAR Analysis of CXCR-2 Inhibitors, 조선자연과학논문집 | Vol.10, No.2 p.78 ~ p.84
Type
Laboratory article
ISSN
2005-1042
URI
https://oak.chosun.ac.kr/handle/2020.oak/17267
http://www.chosun.ac.kr/user/indexSub.do?codyMenuSeq=24427455&siteId=ricns&dum=dum&boardId=175013&page=1&command=list&categoryId=266502&categoryDepth=0011
Appears in Collections:
2017 > Vol.10, No.2
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