计算机辅助药物设计在新药研发中的应用,计算机辅助药物设计在天然产物多靶点药物研发中的应用...

[1]Newman D J, Giddings L A. Natural products as leads to antitumor drugs[J]. Phytochem Rev, 2014,13:123.

[2]Morphy R, Rankovic Z. Designed multiple ligands. An emerging drug discovery paradigm[J]. J Med Chem, 2005, 48(21): 6523.

[3]黄乐艳,姜晓峰.基于受体的抗炎药物药效团模型构建及应用研究[J].海峡药学,2012,24(3): 80.

[4]Morphy R, Rankovic Z. The physicochemical challenges of designing multiple ligands[J]. J Med Chem, 2006, 49(16): 4961.

[5]Eleftheriou P, Geronikaki A, Hadjipavlou-Litina D, et al. Fragment-based design, docking, synthesis, biological evaluation and structure-activity relationships of 2-benzo/benzisothiazolimino-5-aryliden-4-thiazolidinones as cycloxygenase/lipoxygenase inhibitors[J]. Eur J Med Chem, 2012, 47: 111.

[6]乔连生,郭亦然,张燕玲.基于片段搜索和相似性搜索的抗哮喘中药发现研究[J].中国实验方剂学杂志,2013,19(12): 310.

[7]Cramer R D, Cruz P, Stahl G, et al. Virtual screening for r-groups, including predicted pIC50 contributions, within large structural databases, using topomer CoMFA[J]. J Chem Inf Mod, 2008, 48(11): 2180.

[8]Holliday J D, Willett P, Xiang H. Interactions between weighting scheme and similarity coefficient in similarity-based virtual screening[J]. Int J Chemoinform Chem Engin (IJCCE), 2012, 2(2): 28.

[9]Ehrman T M, Barlow D J, Hylands P J. In silico search for multi-target anti-inflammatories in Chinese herbs and formulas[J]. Bioorg Med Chem Lett, 2010, 18(6): 2204.

[10]Dong G, Sheng C, Wang S, et al. Selection of evodiamine as a novel topoisomerase I inhibitor by structure-based virtual screening and hit optimization of evodiamine derivatives as antitumor agents[J]. J Med Chem, 2010, 53(21): 7521.

[11]Dong G, Wang S, Miao Z, et al. New tricks for an old natural product: discovery of highly potent evodiamine derivatives as novel antitumor agents by systemic structure-activity relationship analysis and biological evaluations[J]. J Med Chem, 2012, 55(17): 7593.

[12]Keller T H, Pichota A, Yin Z. A practical view of ‘druggability’[J]. Curr Opin Chem Biol, 2006, 10(4): 357.

[13]Leurs R, Bakker R A, Timmerman H, et al. The histamine H3 receptor: from gene cloning to H3 receptor drugs[J]. Nat Rev Drug Disc, 2005, 4(2): 107.

[14]Huang W, Tang L, Shi Y, et al. Searching for the multi-target-directed ligands against Alzheimer\'s disease: discovery of quinoxaline-based hybrid compounds with AChE, H3R and BACE1 inhibitory activities[J]. Bioorg Med Chem, 2011, 19(23): 7158.

[15]Wang P, She G, Yang Y, et al. Synthesis and biological evaluation of new ligustrazine derivatives as anti-tumor agents[J]. Molecules, 2012, 17(5): 4972.

[16]郭彦伸,郭宗儒.双重作用的多巴胺 D2/5-HT2A 受体拮抗剂比较药效团分析[J].药学学报,2009,44(3): 314.

[17]刘少强, 铁璐, 李学军. 多靶点药物研究新技术及其应用进展[J]. Acta Neuropharm, 2011, 1(4):48.

[18]Sheng H, Sun H. Synthesis, biology and clinical significance of pentacyclic triterpenes: a multi-target approach to prevention and treatment of metabolic and vascular diseases[J]. Nat Prod Rep, 2011, 28(3): 543.

[19]Schrattenholz A, Soskic V. What does systems biology mean for drug development[J]. Curr Med Chem, 2008, 15(15): 1520.

[20]赵静,张卫东.基于系统生物学的多靶点及多组分药物研究的进展[J].中国药学杂志,2010,45(15): 1121.

[21]吴磊宏,高秀梅,王林丽,等.附子多成分作用靶点预测及网络药理学研究[J].中国中药杂志,2011,36(21): 2907.

[22]Zimmermann G R, Lehar J, Keith C T. Multi-target therapeutics: when the whole is greater than the sum of the parts[J]. Drug Discov Today, 2007, 12(1): 34.

[23]Yldrm M A, Goh K I, Cusick M E, et al. Drug-target network[J]. Nat Biotechnol, 2007, 25(10): 1119.

[24]Giordano S, Petrelli A. From single-to multi-target drugs in cancer therapy: when aspecificity becomes an advantage[J]. Curr Med Chem, 2008, 15(5): 422.

[25]De Clercq E. Anti-HIV drugs: 25 compounds approved within 25 years after the discovery of HIV[J]. Int J Antimicrob Agents, 2009, 33(4): 307.

[26]Xinjun L, Shibing S. Study of combination methods for formula composition of Chinese herbal medicines and their components[J]. J Chin Integ Med, 2009, 7(7): 601.

[27]郭宗儒. 药物设计策略[M].北京:科学出版社, 2012: 208.

[28]Yang J. Application of computer-aided drug design to traditional Chinese medicine[J]. Int J Org Chem, 2013, 3:1.

[29]张寿德. 计算机技术在天然产物结构和活性研究中的应用. 上海:上海交通大学, 2012.

[30]Newman D J, Cragg G M. Natural products as sources of new drugs over the 30 years from 1981 to 2010[J]. J Nat Prod,2012, 75(3): 311.

[31]Liu X, Zhu F, H Ma X, et al. Predicting targeted polypharmacology for drug repositioning and multi-target drug discovery[J]. Curr Med Chem, 2013, 20(13): 1646.

[32]郭宗儒. 药物的杂泛性[J]. 药学学报, 2011, 46(4): 361.

[33]Koutsoukas A, Simms B, Kirchmair J, et al. From in silico target prediction to multi-target drug design: current databases, methods and applications[J]. J Proteomics, 2011, 74(12): 2554.

[34]Ma X H, Shi Z, Tan C, et al. In-silico approaches to multi-target drug discovery[J]. Pharm Res, 2010, 27(5): 739.

[35]Schneider G. Virtual screening: an endless staircase?[J]. Nat Rev Drug Discov, 2010, 9(4): 273.

[36]Rollinger J M, Stuppner H, Langer T. Virtual screening for the discovery of bioactive natural products[J].Prog Drug Res, 2008,65: 211.

[37]胡衍保,彭静波,顾硕,等.复方心可舒治疗冠心病多靶点作用的分子对接[J].物理化学学报,2012,28(5):1257.