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MCASE study of the multidrug resistance reversal activity of propafenone analogs.

作者信息

Klopman Gilles, Zhu Hao, Ecker Gerhard, Chiba Peter

机构信息

Department of Chemistry, Case Western Reserve University, 10900 Euclid Ave, Cleveland, Ohio 44106, USA.

出版信息

J Comput Aided Mol Des. 2003 May-Jun;17(5-6):291-7. doi: 10.1023/a:1026124505322.

DOI:10.1023/a:1026124505322
PMID:14635722
Abstract

A database containing 130 propafenone type chemicals which have been tested for their multidrug resistance (MDR) reversal activity was compiled. Using the Multiple Computer-Automated Structure Evaluation (MCASE) program to analyze this database, an underlying relationship between MDR reversal activity and octanol/water partition coefficient was found. An MDR reversal model was created based on this database by the baseline activity identification algorithm (BAIA) of the MCASE program. The main phamacophores relevant to MDR reversal activity were identified.

摘要

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本文引用的文献

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Structure-activity relationships of multidrug resistance reversers.
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Multidrug resistance (MDR) in cancer. Mechanisms, reversal using modulators of MDR and the role of MDR modulators in influencing the pharmacokinetics of anticancer drugs.癌症中的多药耐药性（MDR）。机制、使用MDR调节剂进行逆转以及MDR调节剂在影响抗癌药物药代动力学方面的作用。
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Structure-activity relationship studies of propafenone analogs based on P-glycoprotein ATPase activity measurements.基于P-糖蛋白ATP酶活性测定的普罗帕酮类似物构效关系研究
Biochem Pharmacol. 1999 Nov 1;58(9):1447-56. doi: 10.1016/s0006-2952(99)00229-4.
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The importance of a nitrogen atom in modulators of multidrug resistance.
Mol Pharmacol. 1999 Oct;56(4):791-6.
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Synthesis and in vitro multidrug resistance modulating activity of a series of dihydrobenzopyrans and tetrahydroquinolines.
J Med Chem. 1999 Jun 3;42(11):1921-6. doi: 10.1021/jm980517+.
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Substituted 4-acylpyrazoles and 4-acylpyrazolones: synthesis and multidrug resistance-modulating activity.取代的4-酰基吡唑和4-酰基吡唑啉酮：合成及多药耐药调节活性
J Med Chem. 1998 Oct 8;41(21):4001-11. doi: 10.1021/jm980121y.
8
A combined Hansch/Free-Wilson approach as predictive tool in QSAR studies on propafenone-type modulators of multidrug resistance.一种联合的Hansch/Free-Wilson方法作为对多药耐药性的普罗帕酮型调节剂进行定量构效关系研究的预测工具。
Arch Pharm (Weinheim). 1998 Jul-Aug;331(7-8):233-40. doi: 10.1002/(sici)1521-4184(199807)331:7/8<233::aid-ardp233>3.0.co;2-2.
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The MultiCASE program II. Baseline activity identification algorithm (BAIA).多病例程序II。基线活动识别算法（BAIA）。
J Chem Inf Comput Sci. 1998 Jan-Feb;38(1):78-81. doi: 10.1021/ci9700790.
10
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