3D-QSAR Models of Anti-tumor Activity for Histone Deacetylase Inhibitors Containing Dihydropyridin-2-one
- Corresponding author: Chang-Jun FENG, fengcj@xzit.edu.cn
Citation:
Hui FENG, Xi-Hua DU, Yan CHEN, Chang-Jun FENG. 3D-QSAR Models of Anti-tumor Activity for Histone Deacetylase Inhibitors Containing Dihydropyridin-2-one[J]. Chinese Journal of Structural Chemistry,
;2020, 39(5): 855-860.
doi:
10.14102/j.cnki.0254–5861.2011–2534
Li, J. Q.; Han, X. Synthesis and anti-tumor activity of novel histone deacetylase inhibitors based on dihydropyridin-2-one scaffold. Acta Pharm. Sin. 2016, 51, 1734–1744.
Feng, H.; Tang Z. Q.; Feng C. J. QSAR study on the antioxidant activities of tyrosol ester derivatives. Chemistry 2018, 81, 853–857.
Feng, H.; Feng, C. J.; Wang, Z. R. Theoretical research of antitumor activities of s-triazole fused heterocycle derivatives of fluoroquinolone. J. Nanjing Univ. Sci. Techn. 2017, 41, 393–398.
Wang, C.; Feng, C. J. QSAR study of the action strength of DOM of phenyl-isopropyl-amine dopes using MLR and BP-ANN. Chin. J. Struct. Chem. 2017, 36, 1720–1728.
Wang, C.; Feng, C. J. QSAR studies on the inhibitory activity of levofloxacin-thiadiazole HDACi conjugates to histone deacetylases. Chin. J. Struct. Chem. 2018, 37, 1679–1688.
Zheng, S. S.; Li, T. T.; Wang, J.; Hu, Y. J.; Zhang, H. X.; Zhao, S. X.; Zhao, Y. H.; Li, C. QSAR models for predicting the aqueous reaction rate constants of aromatic compounds with hydrated electrons. Envir. Chem. 2019, 38, 1005–1013.
Qu, R. J.; Liu, H. X.; Feng, M. B.; Yang, X.; Wang, Z. Y. Investigation on intramolecular hydrogen bond and some thermodynamic properties of polyhydroxylated anthraquinones. J. Chem. Eng. Data 2012, 57, 2442–2455.
doi: 10.1021/je300407g
Yang, F.; Wang, M.; Wang, Z. Y. Sorption behavior of 17 phthalic acid esters on three soils: effects of pH and dissolved organic matter, sorption coefficient measurement and QSPR study. Chemosphere 2013, 93, 82–89.
doi: 10.1016/j.chemosphere.2013.04.081
Feng, C. J. QSAR studies on the biological activity of substituted triazolo-benzothiazole derivatives. J. Xuzhou Inst. Tech. (Nat. Sci. Ed. ) 2018, 33, 39–44.
Tong, J. B.; Qin, S. S.; Lei, S.; Wang, Y. A 3D-QSAR study of HIV-1 integrase inhibitors using RASMS and Topomer CoMFA. Chin. J. Struct. Chem. 2019, 38, 867–881.
Tong, J. B.; Wang, Y.; Lei, S.; Qin, S. S. 3D-QSAR and docking studies of 1, 3, 4-thiazolidinone derivatives using R-group search and surflex-dock. Chin. J. Struct. Chem. 2019, 38, 464–475.
Shu, M.; Wu, T.; Wang, B. W.; Li, J.; Xu, C. M.; Lin, Z. H. 3D-QSAR and surflex docking studies of a series of alkaline phosphatase inhibitors. Chin. J. Struct. Chem. 2019, 38, 7–16.
An, C. H.; Shu, M.; Zai, X. L.; Zhang, B. N.; Li, J.; Chang, Z. C.; Hu, Y.; Lin, Z. H. Combined 3D-QSAR, pharmacophore and docking studies on benzene-sulfonamide derivatives as potent 12-lipoxygenase inhibitors. Lett. Drug Des. Discov. 2017, 14, 74–82.
Tong, J.; Zhan, P.; Bai, M.; Yao, T. Molecular modeling studies of human immunodeficiency virus type 1 protease inhibitors using three-dimensional quantitative structure-activity relationship, virtual screening, and docking simulations. J. Chemometrics 2016, 30, 523–536.
doi: 10.1002/cem.2809
Liu, H. X.; Shi, J. Q.; Liu, H.; Wang, Z. Y. Improved 3D-QSPR analysis of the predictive octanoleair partition coefficients of hydroxylated and methoxylated polybrominated diphenyl ethers. Atmos. Environ. 2013, 77, 840–845.
doi: 10.1016/j.atmosenv.2013.05.068
Baraldi, P. G.; Borea, P. A.; Bergonzoni, M.; Cacciari, B.; Ongini, E.; Recanatini, M. Comparative molecular field analysis (CoMFA) of a series of selective adenosine receptor A2A antagonists. Drug Develop. Res. 2015, 46, 126–133.
Feng, C. J. CoMFA model of herbicidal activity of phenyl-sulfonylured derivatives. J. Xuzhou Inst. Tech. (Nat. Sci. Ed. ) 2019, 34, 21–25.
Joshi, S. D.; More, U. A.; Aminabhavi, T. M.; Badiger, A. M. Two- and three-dimensional QSAR studies on a set of antimycobacterial pyrroles: CoMFA, Topomer CoMFA, and HQSAR. Med. Chem. Res. 2014, 23, 107–126.
Cramer, R. D.; Patterson, D. E.; Bunce, J. D. Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins. J. Am. Chem. Soc. 1988, 110, 5959–5967.
Xia, S.; Feng, Y.; Cheng, J. G.; Luo, H. B.; Li, Z.; Li, Z. M. QAAR exploration on pesticides with high solubility: an investigation on sulfonylurea herbicide dimers formed through p-p stacking interactions. Chin. Chem. Let. 2014, 25, 973–977.
Clark, M.; Cramer, R. D.; Jones, D. M.; Patterson, D. E.; Simeroth, P. E. Comparative molecular field analysis (CoMFA). 2. Toward its use with 3D-structural databases. Tetra. Comput. Method 1990, 3, 47–59.
Jia Chen , Yun Liu , Zerong Long , Yan Li , Hongdeng Qiu . Colorimetric detection of α-glucosidase activity using Ni-CeO2 nanorods and its application to potential natural inhibitor screening. Chinese Chemical Letters, 2024, 35(9): 109463-. doi: 10.1016/j.cclet.2023.109463
Cailiang Yue , Nan Sun , Yixing Qiu , Linlin Zhu , Zhiling Du , Fuqiang Liu . A direct Z-scheme 0D α-Fe2O3/TiO2 heterojunction for enhanced photo-Fenton activity with low H2O2 consumption. Chinese Chemical Letters, 2024, 35(12): 109698-. doi: 10.1016/j.cclet.2024.109698
Kun Zou , Yihang Xiao , Jinyu Yang , Mingxuan Wu . Facile semisynthesis of histone H3 enables nucleosome probes for investigation of histone H3K79 modifications. Chinese Chemical Letters, 2024, 35(10): 109497-. doi: 10.1016/j.cclet.2024.109497
Zhexin Chen , Yuqing Shi , Fang Zhong , Kai Zhang , Furong Zhang , Shenghong Xie , Zhongbin Cheng , Qian Zhou , Yi-You Huang , Hai-Bin Luo . Discovery of amentoflavone as a natural PDE4 inhibitor with anti-fibrotic effects. Chinese Chemical Letters, 2025, 36(4): 109956-. doi: 10.1016/j.cclet.2024.109956
Yuan Teng , Zichun Zhou , Jinghua Chen , Siying Huang , Hongyan Chen , Daibin Kuang . Dual atom-bridge effect promoting interfacial charge transfer in 2D/2D Cs3Bi2Br9/BiOBr epitaxial heterojunction for efficient photocatalysis. Chinese Chemical Letters, 2025, 36(2): 110430-. doi: 10.1016/j.cclet.2024.110430
Zheng Zhang , Lei Shi , Bin Wang , Jingyuan Qu , Xiaoling Wang , Tao Wang , Qitao Jiang , Wuhong Xue , Xiaohong Xu . Epitaxial growth of full-vdW α-In2Se3/MoS2 heterostructures for all-in-one sensing and memory-computing artificial visual system. Chinese Chemical Letters, 2025, 36(3): 109687-. doi: 10.1016/j.cclet.2024.109687
Haojie Duan , Hejingying Niu , Lina Gan , Xiaodi Duan , Shuo Shi , Li Li . Reinterpret the heterogeneous reaction of α-Fe2O3 and NO2 with 2D-COS: The role of SDS, UV and SO2. Chinese Chemical Letters, 2024, 35(6): 109038-. doi: 10.1016/j.cclet.2023.109038
Hualin Jiang , Wenxi Ye , Huitao Zhen , Xubiao Luo , Vyacheslav Fominski , Long Ye , Pinghua Chen . Novel 3D-on-2D g-C3N4/AgI.x.y heterojunction photocatalyst for simultaneous and stoichiometric production of H2 and H2O2 from water splitting under visible light. Chinese Chemical Letters, 2025, 36(2): 109984-. doi: 10.1016/j.cclet.2024.109984
Shuheng Zhang , Yuanyuan Zhang , Wanyu Wang , Yuzhu Hu , Xinchuan Chen , Bilan Wang , Xiang Gao . A combination strategy of DOX and VEGFR-2 targeted inhibitor based on nanomicelle for enhancing lymphoma therapy. Chinese Chemical Letters, 2024, 35(12): 109658-. doi: 10.1016/j.cclet.2024.109658
Jisheng Liu , Junli Chen , Xifeng Zhang , Yin Wu , Xin Qi , Jie Wang , Xiang Gao . Red blood cell membrane-coated FLT3 inhibitor nanoparticles to enhance FLT3-ITD acute myeloid leukemia treatment. Chinese Chemical Letters, 2024, 35(9): 109779-. doi: 10.1016/j.cclet.2024.109779
Yan Cheng , Hua-Peng Ruan , Yan Peng , Longhe Li , Zhenqiang Xie , Lang Liu , Shiyong Zhang , Hengyun Ye , Zhao-Bo Hu . Magnetic, dielectric and luminescence synergetic switchable effects in molecular material [Et3NCH2Cl]2[MnBr4]. Chinese Chemical Letters, 2024, 35(4): 108554-. doi: 10.1016/j.cclet.2023.108554
Yue Li , Minghao Fan , Conghui Wang , Yanxun Li , Xiang Yu , Jun Ding , Lei Yan , Lele Qiu , Yongcai Zhang , Longlu Wang . 3D layer-by-layer amorphous MoSx assembled from [Mo3S13]2- clusters for efficient removal of tetracycline: Synergy of adsorption and photo-assisted PMS activation. Chinese Chemical Letters, 2024, 35(9): 109764-. doi: 10.1016/j.cclet.2024.109764
Ao Sun , Zipeng Li , Shuchun Li , Xiangbao Meng , Zhongtang Li , Zhongjun Li . Stereoselective synthesis of α-3-deoxy-D-manno-oct-2-ulosonic acid (α-Kdo) derivatives using a C3-p-tolylthio-substituted Kdo fluoride donor. Chinese Chemical Letters, 2025, 36(3): 109972-. doi: 10.1016/j.cclet.2024.109972
Changle Liu , Mingyuzhi Sun , Haoran Zhang , Xiqian Cao , Yuqing Li , Yingtang Zhou . All in one doubly pillared MXene membrane for excellent oil/water separation, pollutant removal, and anti-fouling performance. Chinese Journal of Structural Chemistry, 2024, 43(8): 100355-100355. doi: 10.1016/j.cjsc.2024.100355
Yuanyuan Zeng , Fang Liu , Jun Wang , Bianfei Shao , Tao He , Zhongzheng Xiang , Yan Wang , Shunyao Zhu , Tian Yang , Siting Yu , Changyang Gong , Lei Liu . Fisetin micelles precisely exhibit a radiosensitization effect by inhibiting PDGFRβ/STAT1/STAT3/Bcl-2 signaling pathway in tumor. Chinese Chemical Letters, 2025, 36(2): 109734-. doi: 10.1016/j.cclet.2024.109734
Junjun Huang , Ran Chen , Yajian Huang , Hang Zhang , Anran Zheng , Qing Xiao , Dan Wu , Ruxia Duan , Zhi Zhou , Fei He , Wei Yi . Discovery of an enantiopure N-[2-hydroxy-3-phenyl piperazine propyl]-aromatic carboxamide derivative as highly selective α1D/1A-adrenoceptor antagonist and homology modelling. Chinese Chemical Letters, 2024, 35(11): 109594-. doi: 10.1016/j.cclet.2024.109594
Caili Yang , Tao Long , Ruotong Li , Chunyang Wu , Yuan-Li Ding . Pseudocapacitance dominated Li3VO4 encapsulated in N-doped graphene via 2D nanospace confined synthesis for superior lithium ion capacitors. Chinese Chemical Letters, 2025, 36(2): 109675-. doi: 10.1016/j.cclet.2024.109675
Kun Zhang , Ni Dan , Dan-Dan Ren , Ruo-Yu Zhang , Xiaoyan Lu , Ya-Pan Wu , Li-Lei Zhang , Hong-Ru Fu , Dong-Sheng Li . A small D-A molecule with highly heat-resisting room temperature phosphorescence for white emission and anti-counterfeiting. Chinese Journal of Structural Chemistry, 2024, 43(3): 100244-100244. doi: 10.1016/j.cjsc.2024.100244
Hui Peng , Xiao Wang , Weiguo Huang , Shuiyue Yu , Linghang Kong , Qilin Wei , Jialong Zhao , Bingsuo Zou . Efficient tunable visible and near-infrared emission in Sb3+/Sm3+-codoped Cs2NaLuCl6 for near-infrared light-emitting diode, triple-mode fluorescence anti-counterfeiting and information encryption. Chinese Chemical Letters, 2024, 35(11): 109462-. doi: 10.1016/j.cclet.2023.109462
Hailang Deng , Abebe Reda Woldu , Abdul Qayum , Zanling Huang , Weiwei Zhu , Xiang Peng , Paul K. Chu , Liangsheng Hu . Killing two birds with one stone: Enhancing the photoelectrochemical water splitting activity and stability of BiVO4 by Fe ions association. Chinese Chemical Letters, 2024, 35(12): 109892-. doi: 10.1016/j.cclet.2024.109892