计算机辅助药物设计用于化妆品植物源功效原料筛选的建议

doi:10.3969/j.issn.1001-1803.2019.04.010

摘要/Abstract

摘要：

对计算机辅助药物设计技术应用于化妆品植物来源功效物质筛选和预测进行综述,论述其应用于预测药用植物所含成分在皮肤相关生物学途径中靶蛋白的结合关系,以及整体评价药用植物在皮肤生理学上的作用。提出构建完整、高效、便捷的原料研发模式的建议,并对其进行展望。

关键词: 化妆品功效原料, 虚拟筛选, 植物原料, 计算机辅助药物设计

Abstract:

The application of computer-aided drug design technology in the screening and prediction of functional substances in cosmetic plant materials was reviewed, its application in predicting the binding relationship of target proteins in skin-related biological pathways of medicinal plants, and the overall evaluation of the role of medicinal plants in skin physiology were discussed. Suggestions for constructing a complete, efficient and convenient raw material research and development model are proposed and prospected.

Key words: cosmetic efficacy raw materials, virtual screening, plant materials, computer-aided drug design

中图分类号:

TQ658

赵斯琪,孟宏,易帆. 计算机辅助药物设计用于化妆品植物源功效原料筛选的建议[J]. 日用化学工业, 2019, 49(4): 253-258.

ZHAO Si-qi,MENG Hong,YI Fan. Recommendation of computer-aided drug design for the screening of cosmetic plant source efficacy materials[J]. China Surfactant Detergent & Cosmetics, 2019, 49(4): 253-258.

图/表 3

图1

表1

国内外常见天然化合物数据库[5]"

数据库	开发单位	网址	简介	参考文献
Chem-TCM	Institute of Pharmaceutical Science at Kings College,英国	www.chemtcm.com	包含350多种中药及9 500多种化合物。记录其化合物相关植物、化学性质、常见靶标活性预测等信息	[6]
CHMIS-C（A Comprehensive Herbal Medicine Information System for Cancer）	University of Michigan Medical School,美国	www.sw16.im.med.umich.edu/chmis-c	提供了527种用于临床上治疗不同类型癌症的抗癌草药处方、937种成分及9 366种小分子结构。并构建了参考文献和分子靶标辅助数据库	[7]
CNPD（Chinese Nature Products Database）^[9]	创腾科技有限公司/中国科学院上海药物研究所	www.neotrident.com/product/detail.aspx?id=16	CNPD数据库目前共收集了37个类别的57 000多种天然产物,其中70%的分子是类药性分子,相关的数据包括天然产物的CAS登录号,名称,分子式,分子量,熔点等理化性质,以及二维及三维分子结构,生物活性,自然来源和参考文献信息	[7]
KEGG Compound Database	日本京都大学生物信息学中心	www.genome.jp/kegg/compound	包含KEGG数据库中17 000多种代谢物及其他小分子化合物的名称、分子式、分子量、结构式、CAS号及其对应到的化学反应或代谢途径等信息	[8]
NAPRALERT（Natural Products Alert）^[8]	College of PharmacyUniversity of Illinois at Chicago,美国	www.napralert.org	根据超过200 000份文献记载构建的天然产物关系数据库,包括药物的药理学、生化信息及在各项实验（体内、体外、临床等）中的数据	[9]
TCM Database@Taiwan^[10]	中国医药大学计算与系统生物学实验室,台湾	www.tcm.cmu.edu.tw	包括443种中药及20 000种成分,提供各项理化性质及3D结构。能够提供每一种中药完整的化合物内容及相关参考文献	[10]
TCMID（Traditional Chinese Medicine Integrated Database	华东师范大学生命科学院	www.megabionet.org/tcmid	提供中医所有方面的信息,包括配方,草药和草药成分。同时收集了现代药理学和生物医学科学深入研究的药物的信息	[11]
TCMSP（Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform）	西北农林科技大学计算系统生物学实验室	www.lsp.nwsuaf.edu.cn/tcmsp.php	包含了499种常见药用植物中所含的一共29 384种化合物结构。该数据库包括化学结构、口服利用度、药物相似性、水溶性等药代动力学性质及所对应的药物-靶标-疾病网络信息	[12]
ZINC	University of California,美国	www.zinc.docking.org	免费的化合物虚拟筛选数据库。包括了超过35 000 000种可购买到的化合物3D结构以供对接	[13]
国家化合物样品库（Chinese National Compound Library）	国家新药筛选中心、中国科学院上海药物研究所	www.app.cncl.org.cn	由核心库和卫星库构成的实体小分子化合物样品库。包含接近2 000 000种小分子的各项理化信息	[6]
中国天然产物化学成分库	中国医学科学院药物研究所	www.pharmdata.ac.cn/cnpc/index.asp	中国天然产物化学成分库收集了目前研究较为深入的中草药化学成分信息,共收录化学成分10 000余种,涉及中草药4 500余种。包括著录项目、中文名称、英文名称、分子式、分子量、化学结构、生物活性、植物来源等信息	—

表1

表2

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类别	名称	主页	简介	参考文献
分子对接软件	Affinity	www.accelrys.com/insight/affinity	基于模拟退火、分子力学和分子动力学模拟的分子对程序,计算较精准	[22]
	AutoDock	www.scripps.edu/pub/olson-web/doc/autodock	著名分子对接程序,由Scripps研究所开发	[22]
	Dock	www.dock.compbio.ucsf.edu	应用最广泛的分子对接程序之一,免费开源	[23]
	DockVision	www.dockvision.com	一组对接小程序,支持多种算法	[24]
	DockIt	www.metaphorics.com/dockit	速度快,提供二维到三维转换功能,提供Energy、PLP和PMF评价方法	[25]
	eHITS	www.simbiosys.ca/ehits	速度快,实现并行化	[26]
	Glide	www.schrodinger.com/prods/glide	基于蒙特卡罗模拟的分子对接程序,可以用于数据库搜索	[27]
	GoldDock	www.ccdc.cam.ac.uk/prods/gold	基于遗传算法的分子对接	[28]
药效团模拟软件	Apex-3D	www.biosym.com/apex-3d	基于逻辑结构分析方法	[29]
	Catalyst	www.accelrys.com/catalyst	功能强大的药效团识别和数据库搜索软件	—
	DISCOtech	www.tripos.com/discotech	提供多药效团模型进行数据库搜索,选取最优	[30]
	GASP	www.tripos.com/gasp	基于遗传算法来实现药物分子之间的柔性叠和	[31]
	RECEPTOR	www.tripos.com/receptor	基于活性类似物方法的药效团识别	—
分子相似性软件	FlexS	www.biosolveit.de/FlexS/	能进行3D-QSAR	[32]