联芳基氨基噻嗪类BACE1抑制剂的3D—QSAR分析与分子对接研究(5)
[15] XIE H，CHEN L，ZHANG J，et al. A combined pharmacophore modeling，3D QSAR and virtual screening studies on imidazopyridines as B-Raf inhibitors[J]. Int J Mol Sci，2015，16(6)：12307-12323.
[16] BORISA A，BHATT H. 3D-QSAR(CoMFA，CoMFA-RG，CoMSIA)and molecular docking study of thienopyrimidine and thienopyridine derivatives to explore structural requirements for aurora-B kinase inhibition[J]. Eur J Pharm Sci，2015，79：1-12.
[17] CHAUBE U，CHHATBAR D，BHATT H. 3D-QSAR，molecular dynamics simulations and molecular docking studies of benzoxazepine moiety as mTOR inhibitor for the treatment of lung cancer[J]. Bioorg Med Chem Lett，2016，26(3)：864-874.
, http://www.100md.com
[18] WU YJ，GUERNON J，YANG F，et al. Targeting the BACE1 active site flap leads to a potent inhibitor that elicits robust brain Aβ reduction in rodents[J]. ACS Med Chem Lett，2016，7(3)：271-276.
[19] WU YJ， GUERNON JM. 4，6-diarylaminothiazines as BACE1 inhibitors and their use for the reduction of beta-amyloid production，US：9475784B2[P].2016-10-25.
[20] PRATI F， BOTTEGONI G， BOLOGNESI ML， et al.BACE-1 inhibitors：from recent single-target molecules to multitarget compounds for Alzheimer’s disease[J]. J Med Chem，2017，61(3)：619-637.
, 百拇医药
[21] ZHENG S，ZHONG Q，XI Y，et al. Modification and biological evaluation of thiazole derivatives as novel inhibitors of metastatic cancer cell migration and invasion[J]. J Med Chem，2014，57(15)：6653-6667.
[22] XIE A，SIVAPRAKASAM P，DOERKSEN RJ. 3D-QSAR analysis of antimalarial farnesyltransferase inhibitors based on a 2，5-diaminobenzophenone scaffold[J]. Bioorgan Med Chem，2006，14(21)：7311-7323.
[23] BUSH BL，JR RBN. Sample-distance partial least squares：PLS optimized for many variables，with application to CoMFA[J]. J Comput Aid Mol Des，1993，7(5)：587-619.
, http://www.100md.com
[24] MARELLA A，AKHTER M，SHAQUIQUZZAMAN M，et al. Synthesis，3D-QSAR and docking studies of pyrimidine nitrile-pyrazoline：a novel class of hybrid antimalarial agents[J]. Med Chem Res，2014，24(3)：1018-1037.
[25] ALMERICO AM，TUTONE M，LAURIA A. Receptor- guided 3D-QSAR approach for the discovery of c-kit tyrosine kinase inhibitors[J]. J Mol Model，2012，18(7)：2885-2895.
[26] AKAMATSU M. Current state and perspectives of 3D- QSAR[J].Curr Top Med Chem，2002，2(12)：1381-1394.
[27] ZENG GH，FANG DQ，WU WJ，et al.Binding conformations，QSAR，and molecular design of alkene-3-quinolinecarbonitriles as Src inhibitors[J]. Int J Quantum Chem，2013，113(10)：1467-1478.
(收稿日期：2017-11-27 修回日期：2018-03-29)
(編辑：段思怡), 百拇医药(刘景陶 倪敬轩 王晓 毕毅)
[16] BORISA A，BHATT H. 3D-QSAR(CoMFA，CoMFA-RG，CoMSIA)and molecular docking study of thienopyrimidine and thienopyridine derivatives to explore structural requirements for aurora-B kinase inhibition[J]. Eur J Pharm Sci，2015，79：1-12.
[17] CHAUBE U，CHHATBAR D，BHATT H. 3D-QSAR，molecular dynamics simulations and molecular docking studies of benzoxazepine moiety as mTOR inhibitor for the treatment of lung cancer[J]. Bioorg Med Chem Lett，2016，26(3)：864-874.
, http://www.100md.com
[18] WU YJ，GUERNON J，YANG F，et al. Targeting the BACE1 active site flap leads to a potent inhibitor that elicits robust brain Aβ reduction in rodents[J]. ACS Med Chem Lett，2016，7(3)：271-276.
[19] WU YJ， GUERNON JM. 4，6-diarylaminothiazines as BACE1 inhibitors and their use for the reduction of beta-amyloid production，US：9475784B2[P].2016-10-25.
[20] PRATI F， BOTTEGONI G， BOLOGNESI ML， et al.BACE-1 inhibitors：from recent single-target molecules to multitarget compounds for Alzheimer’s disease[J]. J Med Chem，2017，61(3)：619-637.
, 百拇医药
[21] ZHENG S，ZHONG Q，XI Y，et al. Modification and biological evaluation of thiazole derivatives as novel inhibitors of metastatic cancer cell migration and invasion[J]. J Med Chem，2014，57(15)：6653-6667.
[22] XIE A，SIVAPRAKASAM P，DOERKSEN RJ. 3D-QSAR analysis of antimalarial farnesyltransferase inhibitors based on a 2，5-diaminobenzophenone scaffold[J]. Bioorgan Med Chem，2006，14(21)：7311-7323.
[23] BUSH BL，JR RBN. Sample-distance partial least squares：PLS optimized for many variables，with application to CoMFA[J]. J Comput Aid Mol Des，1993，7(5)：587-619.
, http://www.100md.com
[24] MARELLA A，AKHTER M，SHAQUIQUZZAMAN M，et al. Synthesis，3D-QSAR and docking studies of pyrimidine nitrile-pyrazoline：a novel class of hybrid antimalarial agents[J]. Med Chem Res，2014，24(3)：1018-1037.
[25] ALMERICO AM，TUTONE M，LAURIA A. Receptor- guided 3D-QSAR approach for the discovery of c-kit tyrosine kinase inhibitors[J]. J Mol Model，2012，18(7)：2885-2895.
[26] AKAMATSU M. Current state and perspectives of 3D- QSAR[J].Curr Top Med Chem，2002，2(12)：1381-1394.
[27] ZENG GH，FANG DQ，WU WJ，et al.Binding conformations，QSAR，and molecular design of alkene-3-quinolinecarbonitriles as Src inhibitors[J]. Int J Quantum Chem，2013，113(10)：1467-1478.
(收稿日期：2017-11-27 修回日期：2018-03-29)
(編辑：段思怡), 百拇医药(刘景陶 倪敬轩 王晓 毕毅)