Bulletin of the Korean Chemical Society

  • 제29권8호
  • /
  • Pages.1499-1504
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  • 2008
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  • 0253-2964(pISSN)
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  • 1229-5949(eISSN)
대한화학회 (Korean Chemical Society)
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Docking and Quantum Mechanics-Guided CoMFA Analysis of b-RAF Inhibitors

  • Muddassar, M. (Korea Institute of Science and Technology) ;
  • Pasha, F. A. (Korea Institute of Science and Technology) ;
  • Yoo, Kyung-Ho (Korea Institute of Science and Technology) ;
  • Lee, So-Ha (Korea Institute of Science and Technology) ;
  • Cho, Seung-Joo (Research Center for Resistant Cells, Chosun University)
  • 발행 : 2008.08.20
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초록

Pyrazine derivatives bind to b-RAF receptor which is important in cancer therapy. The ligand-receptor interactions have been studied by comparative molecular field analysis (CoMFA) and molecular docking methods. Applying conventional ligand-based alignment schemes for the whole set was not successful. However, QM and DFT results suggested that some ligands have electrostatic interaction while others have steric interactions. On the basis of these results, we divided the dataset into two subsets. Electrostatic effect was found to be important in one set while steric effect for the other. Best docking modes were obtained for each subset based on the available crystal structure. These receptor-guided CoMFA models propose an interesting possibility which is difficult to obtain otherwise. i.e., in one binding mode the electrostatic interaction plays a key role for one subset ($q^2$ = 0.46, $r^2$ = 0.98), while in another binding mode steric effect is important with another subset ($q^2$ = 0.43, $r^2$ = 0.74).

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피인용 문헌

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  2. Pharmacophore Identification and Validation Study of CK2 Inhibitors Using CoMFA/CoMSIA vol.74, pp.2, 2009, https://doi.org/10.1111/j.1747-0285.2009.00841.x
  3. Structural studies of B-type Aurora kinase inhibitors using computational methods vol.31, pp.2, 2010, https://doi.org/10.1038/aps.2009.188