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However, resistance arises due to ABL1 mutation in patients, especially the T315I gate-keeper mutation. Thus, wide spectrum drugs targeting ABL1 are urgently needed. In order to screen potential drugs targeting wild-type ABL1 and T315I mutant ABL1, 1408 FDA approved small molecule drugs were subjected to molecular docking. With subsequent molecular dynamic (MD) simulation and MM\/GBSA binding free energy calculation and energy decomposition, we identified chlorhexidine and sorafenib as potential \u201cnew use\u201d drugs targeting wild-type ABL1, while nicergoline and plerixafor targeted T315I ABL1. Meanwhile, we also found that residues located in the ATP-binding site and A-loop motif played key roles in drug discovery towards ABL1. These findings may not only serve as a paradigm for the repositioning of existing approved drugs, but also instill new vitality to ABL1-targeted anti-CML therapeutics.<\/jats:p>\n                  <jats:p\/>","DOI":"10.1039\/c3mb70577c","type":"journal-article","created":{"date-parts":[[2014,2,18]],"date-time":"2014-02-18T08:14:29Z","timestamp":1392711269000},"page":"1524-1537","source":"Crossref","is-referenced-by-count":21,"title":["<i>In silico<\/i>\n                    identification of novel kinase inhibitors targeting wild-type and T315I mutant ABL1 from FDA-approved drugs"],"prefix":"10.1093","volume":"10","author":[{"given":"Huai-long","family":"Xu","sequence":"first","affiliation":[{"name":"School of Life Sciences and Key laboratory of Bio-resources, Ministry of Education, Sichuan University a , Chengdu 610064, China \u00a0 baojinku@scu.edu.cn"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Zi-jie","family":"Wang","sequence":"additional","affiliation":[{"name":"School of Life Sciences and Key laboratory of Bio-resources, Ministry of Education, Sichuan University a , Chengdu 610064, China \u00a0 baojinku@scu.edu.cn"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Xiao-meng","family":"Liang","sequence":"additional","affiliation":[{"name":"School of Life Sciences and Key laboratory of Bio-resources, Ministry of Education, Sichuan University a , Chengdu 610064, China \u00a0 baojinku@scu.edu.cn"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Xin","family":"Li","sequence":"additional","affiliation":[{"name":"School of Life Sciences and Key laboratory of Bio-resources, Ministry of Education, Sichuan University a , Chengdu 610064, China \u00a0 baojinku@scu.edu.cn"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Zheng","family":"Shi","sequence":"additional","affiliation":[{"name":"School of Life Sciences, Guizhou Normal University b , Guiyang 550001, China"},{"name":"School of Life Sciences and Key laboratory of Bio-resources, Ministry of Education, Sichuan University a , Chengdu 610064, China \u00a0 baojinku@scu.edu.cn"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Nan","family":"Zhou","sequence":"additional","affiliation":[{"name":"School of Life Sciences and Key laboratory of Bio-resources, Ministry of Education, Sichuan University a , Chengdu 610064, China \u00a0 baojinku@scu.edu.cn"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jin-ku","family":"Bao","sequence":"additional","affiliation":[{"name":"School of Life Sciences and Key laboratory of Bio-resources, Ministry of Education, Sichuan University a , Chengdu 610064, China \u00a0 baojinku@scu.edu.cn"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"286","published-online":{"date-parts":[[2014,2,18]]},"reference":[{"key":"2026010815084448800_cit1","doi-asserted-by":"crossref","first-page":"255","DOI":"10.1006\/smim.1995.0030","volume":"7","author":"Laneuville","year":"1995","journal-title":"Semin. 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