CoMFA, CoMSIA and Eigenvalue Analysis on Dibenzodioxepinone and Dibenzodioxocinone Derivatives as Cholesteryl Ester Transfer Protein Inhibitors

Xiong, Xiaoli; Zhao, Dongmei; Bu, Pengfei; Liu, Yang; Ren, J. Q.; Wang, Jian; Cheng, Maosheng

doi:10.3390/molecules13081822

Cited by 5 publications

(3 citation statements)

References 25 publications

(29 reference statements)

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“…If models are reliable toward lead optimization, they must have convincing capability not only in interpolative accurateness but also in extrapolative confirmation [ 42 ]. The internal validation of leave-one-out cross validation has been confirmed by the value of q 2 (0.786).…”

Section: Resultsmentioning

confidence: 99%

3D-QSAR Study of Combretastatin A-4 Analogs Based on Molecular Docking

Pan

Wang

et al. 2011

Molecules

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Combretastatin A-4 (CA-4), its analogues and their excellent antitumoral and antivascular activities, have attracted considerable interest of medicinal chemists. In this article, a docking simulation was used to identify molecules having the same binding mode as the lead compound, and 3D-QSAR models had been built by using CoMFA based on docking. As a result, these studies indicated that the QSAR models were statistically significant with high predictabilities (CoMFA model, q2 = 0.786, r2 = 0.988). Our models may offer help to better comprehend the structure-activity relationships for this class of compounds and also facilitate the design of novel inhibitors with good chemical diversity.

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Section: Resultsmentioning

confidence: 99%

3D-QSAR Study of Combretastatin A-4 Analogs Based on Molecular Docking

Pan

Wang

et al. 2011

Molecules

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“…The 3D structures of all compounds were constructed by using the Sketch Molecule module. Energy minimization of each structure was performed using the SYBYL energy minimizer Tripos force field and Gasteiger-Hückel charge [ 13 , 14 ]. Molecular alignment was considered as one of the most sensitive parameters in 3D-QSAR analysis [ 15 , 16 ].…”

Section: Methodsmentioning

confidence: 99%

Molecular Modeling Studies on 11H-Dibenz[b,e]azepine and Dibenz[b,f][1,4]oxazepine Derivatives as Potent Agonists of the Human TRPA1 Receptor

Song

Wang

et al. 2010

Molecules

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A computational strategy based on comparative molecular fields analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) was performed on a series of the 11H-dibenz[b,e]azepine and dibenz[b,f][1,4]oxazepine derivatives as potent agonists of the human TRPA1 receptor. The CoMFA and CoMSIA models resulting from a 21 molecule training set gave r2cv values of 0.631 and 0.542 and r2 values of 0.986 and 0.981, respectively. The statistically significant models were validated by a test set of five compounds with predictive r2pred. values of 0.967 and 0.981 for CoMFA and CoMSIA, respectively. A systemic external validation was also performed on the established models. The information obtained from 3D counter maps could facilitate the design of more potent human TRPA1 receptor agonists.

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“…The research on CETP inhibitors such as dalcetrapib, anacetrapib and evacetrapib ( Figure 1) has become a new hotspot for the treatment of CHD [11][12][13]. In our lab a series of 2,3-dihydro-4-tetrahydroquinolones were found to have potent CETP inhibitory activity by virtual screening, including lead-like rule, clustering analysis, biological activity spectra prediction, ADME/Tox prediction and synthetic feasibility prediction [14]. Compound 1, a best effective CETP inhibitor among these derivatives, showed 30% inhibitory rate against CETP at 10 μ M in a buffer assay.…”

Section: Introductionmentioning

confidence: 99%