DOCKING ANALYSIS AND MULTIDIMENSIONAL HYBRID QSAR MODEL OF 1,4-BENZODIAZEPINE-2,5-DIONES AS HDM2 ANTAGONISTS

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DAI YUJIE; CHEN NAN; WANG QIANG; ZHENG HENG; ZHANG XIULI; JIA SHIRU; DONG LILONG; FENG DACHENG

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Journal: Iranian Journal of Pharmaceutical Research Year:2012 | Volume:11 | Issue:3 Page(s): 807-830

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Title

DOCKING ANALYSIS AND MULTIDIMENSIONAL HYBRID QSAR MODEL OF 1,4-BENZODIAZEPINE-2,5-DIONES AS HDM2 ANTAGONISTS

Author(s)

Keywords

P53-HDM2 INTERACTION

DOCKING

QSAR

4-BENZODIAZEPINE-2

5-DIONES

CDOCKER

Abstract

The inhibitors of P53-HDM2 INTERACTION are attractive molecules for the treatment of wild-type p53 tumors. In order to search more potent HDM2 inhibitors, DOCKING operation with CDOCKER protocol in Discovery Studio 2.1 (DS2.1) and multidimensional hybrid quantitative structure-activity relationship (QSAR) studies through the physiochemical properties obtained from DS2.1 and E-Dragon 1.0 as descriptors, have been performed on 59 1, 4-benzodiazepine- 2, 5-DIONES which have P53-HDM2 INTERACTION inhibitory activities. The DOCKING resultsindicate that p-p interaction between the imidazole group in HIS96 and the aryl ring at 4-N of 1, 4-BENZODIAZEPINE-2, 5-dione may be one of the key factors for the combination of ligands with HDM2. Two QSAR models were obtained using genetic function approximation (GFA) and genetic partial least squares (G/PLS) based on the descriptors obtained from DS2.1 and E-dragon 1.0, respectively. The best model can explain 85.5% of the variance (R2adj) while it could predict 81.7% of the variance (R2cv). With this model, the bioactivities of some new compounds were predicted.

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APA: Copy

DAI, YUJIE, CHEN, NAN, WANG, QIANG, ZHENG, HENG, ZHANG, XIULI, JIA, SHIRU, DONG, LILONG, & FENG, DACHENG. (2012). DOCKING ANALYSIS AND MULTIDIMENSIONAL HYBRID QSAR MODEL OF 1,4-BENZODIAZEPINE-2,5-DIONES AS HDM2 ANTAGONISTS. IRANIAN JOURNAL OF PHARMACEUTICAL RESEARCH (IJPR), 11(3), 807-830. SID. https://sid.ir/paper/287989/en

Vancouver: Copy

DAI YUJIE, CHEN NAN, WANG QIANG, ZHENG HENG, ZHANG XIULI, JIA SHIRU, DONG LILONG, FENG DACHENG. DOCKING ANALYSIS AND MULTIDIMENSIONAL HYBRID QSAR MODEL OF 1,4-BENZODIAZEPINE-2,5-DIONES AS HDM2 ANTAGONISTS. IRANIAN JOURNAL OF PHARMACEUTICAL RESEARCH (IJPR)[Internet]. 2012;11(3):807-830. Available from: https://sid.ir/paper/287989/en

IEEE: Copy

YUJIE DAI, NAN CHEN, QIANG WANG, HENG ZHENG, XIULI ZHANG, SHIRU JIA, LILONG DONG, and DACHENG FENG, “DOCKING ANALYSIS AND MULTIDIMENSIONAL HYBRID QSAR MODEL OF 1,4-BENZODIAZEPINE-2,5-DIONES AS HDM2 ANTAGONISTS,” IRANIAN JOURNAL OF PHARMACEUTICAL RESEARCH (IJPR), vol. 11, no. 3, pp. 807–830, 2012, [Online]. Available: https://sid.ir/paper/287989/en

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