Design new P-glycoprotein modulators based on molecular docking and CoMFA study of α, β-unsaturated carbonyl-based compounds and oxime analogs as anticancer agents

详细信息    查看全文

• 作者：Bakhtyar Sepehri ; Raouf Ghavami ; ^{r.ghavami@uok.ac.ir} ; ^{rghavami2000@yahoo.com}
• 关键词：Molecular docking ; α ; β-unsaturated carbonyl-based compounds ; Oxime analogs ; Cancer multidrug resistance ; P-glycoprotein
• 刊名：Journal of Molecular Structure
• 出版年：2017
• 出版时间：15 February 2017
• 年：2017
• 卷：1130
• 期：Complete
• 页码：922-928
• 全文大小：755 K
• 卷排序：1130

文摘

The interactions of new compound with P-glycoprotein were investigated. The inhibitory activities of these compounds were modelled. Molecular docking and CoMFA were used as modeling tools. The best constructed CoMFA models produced reasonable and good statistics. Based on molecular docking and extracted CoMFA contour maps, four new Pgp modulators were designed.