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The novel BH3 α-helix mimetic JY-1-106 induces apoptosis in a subset of cancer cells (lung cancer, colon cancer and mesothelioma) by disrupting Bcl-xL and Mcl-1 protein-protein interactions with Bak.
Cao X, Yap JL, Newell-Rogers MK, Peddaboina C, Jiang W, Papaconstantinou HT, Jupitor D, Rai A, Jung KY, Tubin RP, Yu W, Vanommeslaeghe K, Wilder PT, MacKerell AD Jr, Fletcher S, Smythe RW. Cao X, et al. Among authors: vanommeslaeghe k. Mol Cancer. 2013 May 16;12(1):42. doi: 10.1186/1476-4598-12-42. Mol Cancer. 2013. PMID: 23680104 Free PMC article.
Amphipathic α-helix mimetics based on a 1,2-diphenylacetylene scaffold.
Jung KY, Vanommeslaeghe K, Lanning ME, Yap JL, Gordon C, Wilder PT, MacKerell AD Jr, Fletcher S. Jung KY, et al. Among authors: vanommeslaeghe k. Org Lett. 2013 Jul 5;15(13):3234-7. doi: 10.1021/ol401197n. Epub 2013 Jun 13. Org Lett. 2013. PMID: 23763721
Robustness in the fitting of molecular mechanics parameters.
Vanommeslaeghe K, Yang M, MacKerell AD Jr. Vanommeslaeghe K, et al. J Comput Chem. 2015 May 30;36(14):1083-101. doi: 10.1002/jcc.23897. Epub 2015 Mar 31. J Comput Chem. 2015. PMID: 25826578 Free PMC article.
Molecular mechanics.
Vanommeslaeghe K, Guvench O, MacKerell AD Jr. Vanommeslaeghe K, et al. Curr Pharm Des. 2014;20(20):3281-92. doi: 10.2174/13816128113199990600. Curr Pharm Des. 2014. PMID: 23947650 Free PMC article. Review.
35 results