Using Topomer Comparative Molecular Field Analysis to Elucidate Activity Differences of Aminomethylenethiophene Derivatives as Lysyl Oxidase Inhibitors: Implications for Rational Design of Antimetastatic Agents for Cancer Therapy
Joint Authors
Han, Jing
Yan, Guochao
Feng, Jianping
Yang, Xianglin
Zhou, Yuan
Source
Issue
Vol. 2020, Issue 2020 (31 Dec. 2020), pp.1-10, 10 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2020-05-16
Country of Publication
Egypt
No. of Pages
10
Main Subjects
Abstract EN
Topomer comparative molecular field analysis (topomer CoMFA) is applied to the quantitative structure-activity relationship (QSAR) study of aminomethylenethiophene (AMT) derivatives as lysyl oxidase (LOX) inhibitors.
A total of thirty-six AMT derivatives were selected to build the QSAR model.
The established topomer CoMFA model has the non-cross-validated correlation coefficient (r2) of 0.912 and the leave-one-out correlation coefficient (q2) of 0.540, which is statistically significant.
The theoretically predicted anti-LOX potency agrees well with the experimentally observed inhibitory activity, proving the reasonable predictive ability of the QSAR model.
The effect of molecular field information on the LOX inhibition of substituted aminomethylenethiophene was discussed in detail.
The structural modification of the aminomethylenethiophene scaffold was carried out, and novel AMT derivatives with theoretically decent LOX inhibition were proposed.
The topomer CoMFA modeling could provide a quantitative perspective into the structure-activity relationship of AMT derivatives and potentially speed up the rational design of LOX inhibitors as antimetastatic agents for cancer therapy.
American Psychological Association (APA)
Han, Jing& Yan, Guochao& Feng, Jianping& Yang, Xianglin& Zhou, Yuan. 2020. Using Topomer Comparative Molecular Field Analysis to Elucidate Activity Differences of Aminomethylenethiophene Derivatives as Lysyl Oxidase Inhibitors: Implications for Rational Design of Antimetastatic Agents for Cancer Therapy. Journal of Chemistry،Vol. 2020, no. 2020, pp.1-10.
https://search.emarefa.net/detail/BIM-1181467
Modern Language Association (MLA)
Han, Jing…[et al.]. Using Topomer Comparative Molecular Field Analysis to Elucidate Activity Differences of Aminomethylenethiophene Derivatives as Lysyl Oxidase Inhibitors: Implications for Rational Design of Antimetastatic Agents for Cancer Therapy. Journal of Chemistry No. 2020 (2020), pp.1-10.
https://search.emarefa.net/detail/BIM-1181467
American Medical Association (AMA)
Han, Jing& Yan, Guochao& Feng, Jianping& Yang, Xianglin& Zhou, Yuan. Using Topomer Comparative Molecular Field Analysis to Elucidate Activity Differences of Aminomethylenethiophene Derivatives as Lysyl Oxidase Inhibitors: Implications for Rational Design of Antimetastatic Agents for Cancer Therapy. Journal of Chemistry. 2020. Vol. 2020, no. 2020, pp.1-10.
https://search.emarefa.net/detail/BIM-1181467
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1181467