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ADME/T评价技术在组分中药配伍吸收研究中的应用 认领 引用 被引量：4
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作者 吴丽红 韩伟 +1 位作者 秦晶 李永吉 《黑龙江医药》 CAS 2014年第5期1022-1024,共3页
吸收（Absorption）、分布（Distribution）、代谢（Metabolism）和排泄（Excretion）是药物进入体内的代谢必要过程,简称ADME,也是一个复杂的过程,每个环节都可能对药物的有效性和安全性产生影响。所以,在新药的研制和临床用药的过程中... 吸收（Absorption）、分布（Distribution）、代谢（Metabolism）和排泄（Excretion）是药物进入体内的代谢必要过程,简称ADME,也是一个复杂的过程,每个环节都可能对药物的有效性和安全性产生影响。所以,在新药的研制和临床用药的过程中,ADME是评价化合物成药性的重要指标[1,2]。根据相关数据显示,临床前筛选药效学研究中,有5%以下的化合物通过,而上市临床药物也不到2%。 展开更多
关键词 中药配伍 ADME/T 评价技术 临床前 药效学 黄连碱 药根碱 中药复方 甘草提取物 复方药动学
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Thrombolytic Activity, Drug Likeness Property and ADME/T Analysis of Isolated Phytochemicals from Ginger (Zingiber officinale) Using In SilicoApproaches 认领 引用
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作者 Sohana Hossain Bishajit Sarkar +3 位作者 Md. Nazmul Islam Prottoy Yusha Araf Masuma Afrin Taniya Md. Asad Ullah 《Modern Research in Inflammation》 2019年第3期29-43,共15页
This experiment has been carried out to observe the potential thrombolytic activity of naturally occuring phytochemicals in Ginger (Zingiber officinale) and to analyze their drug likeness property and ADME/T profile. ... This experiment has been carried out to observe the potential thrombolytic activity of naturally occuring phytochemicals in Ginger (Zingiber officinale) and to analyze their drug likeness property and ADME/T profile. Thrombolytic activity of Ginger has already been confirmed in laboratory experiment and this study focuses on the molecular interactions among four phytocompounds (Isovanillin, Gingerol, Beta-sitosterol and 2,6-Dimethyl-2-octene-1,8-diol) found in Ginger and Tissue Plasminogen Activator (tPA). Present experiment is largely based on computer-aided drug design protocol where the strength of interaction is described as binding energy function. Isovanillin exhibited better docking score, and so this compound might have greater thrombolytic activity than others. Moreover, Isovanillin also suggested sound drug likeness property and ADME/T profile which predicts its safeness for consumption in human body. But Beta-sitosterol violated Lipinski’s rule of five and 2, 6-Dimethyl-2-octene-1,8-diol showed the lowest affinity of binding with tPA. However, further in vivo or in vitro study may be required to confirm the thrombolytic activity of Isovanillin. 展开更多
关键词 ADME/T Ginger Isovanillin In Silico Molecular Docking Thrombolytic Activity
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Pharmacological evaluation of Adenostemma lavenia acetone extract in Swiss Albino mice:Analgesic,anti-inflammatory,and thrombolytic insights from in vivo,in vitro,density functional theory,and molecular docking studies 认领 引用
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作者 Nusrat Jahan Moon Mahathir Mohammad +8 位作者 Md.Jahirul Islam Mamun Fahmina Binty Azim Nova Nazmul Hasan Eshaque Md.Hossain Rasel Zobayed Islam Md.Mahmudul Hasan Md.Liakot Ali Md.Tanvir Chowdhury S.M.Moazzem Hossen 《Animal Models and Experimental Medicine》 CAS CSCD 2026年第4期765-784,共20页
Background:Adenostemma lavenia,a plant long used in traditional medicine to manage pain,inflammation,and circulatory disorders,has not been thoroughly validated using modern scientific methods.This study presents the ... Background:Adenostemma lavenia,a plant long used in traditional medicine to manage pain,inflammation,and circulatory disorders,has not been thoroughly validated using modern scientific methods.This study presents the first comprehensive investigation into the analgesic,anti-inflammatory,and thrombolytic potentials of the acetone extract of A.lavenia leaves(AEAL),employing an integrated strategy that combines in vivo,in vitro,and in silico methodologies.Methods:The analgesic effects of the extract AEAL were evaluated in mice(five mice per group)using acetic acid-induced writhing,formalin-induced pain,and hot plate tests.Anti-inflammatory activity was assessed through xylene-induced ear edema in mice,heat-induced hemolysis of human red blood cells(HRBC),and protein denaturation assays.In vitro clot lysis was performed in triplicate to determine the thrombolytic activity of AEAL and a standard streptokinase.Molecular docking,density functional theory(DFT),and ADME/T profiling were conducted to identify and evaluate potential bioactive compounds.Results:AEAL demonstrated significant,dose-dependent analgesic effects,reducing writhing responses by 53.74%(at 400 mg/kg),and inhibiting formalin-induced pain by up to 65.76%(p<0.01).It also showed potent anti-inflammatory activity,with edema inhibition of 55.17%at a 400 mg/kg dose(p<0.001),HRBC membrane stabilization(77.19%),and 85.96%suppression of protein denaturation.In thrombolytic testing,AEAL significantly(p<0.001)achieved 68.1%clot dissolution compared with the control group.In silico analysis revealed that sesquiphellandrene strongly bound to COX-2(−7.7 kcal/mol)and tissue plasminogen activator(tPA)(−6.9 kcal/mol),whereas derivatives of 2,3-hexadienoic acid exhibited notable COX-2 inhibition(−7.4 kcal/mol).ADMET predictions indicated favorable drug-like properties.In the DFT analysis,sesquiphellandrene and 2,3-hexadienoic acid,2-methyl-4-phenyl-,methyl ester exhibited a narrow HOMO-LUMO energy gap,indicating high chemical reactivity and a greater propensity for electron-transfer processes.Conclusions:The AEAL exhibits robust analgesic,anti-inflammatory,and thrombolytic activities,corroborated by computational analysis of its phytoconstituents.These results validate its ethnopharmacological use and highlight sesquiphellandrene as a promising candidate for future therapeutic development.Further isolation,mechanistic studies,and preclinical evaluation of sesquiphellandrene are warranted to harness its full pharmacological potential. 展开更多
关键词 Adenostemma lavenia ADME/T analgesic DFT HOMO-LUMO in silico
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肉桂酰胺衍生物的合成及抗肿瘤活性研究 认领 引用
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作者 尚一帆 池赞羿 +3 位作者 魏雅婷 刘文婷 曾曼玲 王涛 《化学研究与应用》 CAS 北大核心 2026年第5期1268-1277,共10页
设计合成了一系列肉桂酰胺衍生物,筛选具有抗肿瘤活性的候选化合物。基于对母体结构特点的剖析,合成8个肉桂酰胺衍生物,所合成化合物结构经核磁共振氢谱(1H-NMR)、碳谱(13C-NMR)及高分辨质谱(HRMS)确证。通过体外四甲基偶氮唑蓝(... 设计合成了一系列肉桂酰胺衍生物,筛选具有抗肿瘤活性的候选化合物。基于对母体结构特点的剖析,合成8个肉桂酰胺衍生物,所合成化合物结构经核磁共振氢谱(1H-NMR)、碳谱(13C-NMR)及高分辨质谱(HRMS)确证。通过体外四甲基偶氮唑蓝(MTT法)评估衍生物对乳腺癌MCF-7细胞和结肠癌HT-29细胞的体外抗肿瘤活性,进一步采用SwissADME和AdmetSAR平台预测肉桂酰胺衍生物的成药性和毒性,并对高活性化合物5e进行了靶点预测。结果表明所有衍生物均具有良好的成药性且无致癌风险。MTT结果显示,衍生物5b,5e,5f对HT-29细胞的半数抑制浓度(IC50)分别为(3.13±0.13))μmol·L-1、(1.61±0.45)μmol·L-1和(4.34±0.10)μmol·L-1;衍生物5f对MCF-7细胞的IC50值为(15.71±0.09)μmol·L-1,均优于阳性药物顺铂[HT-29:(17.60±0.47)μmol·L-1;MCF-7:(19.20±0.62)μmol·L-1]。分子对接结果显示,胰岛素样生长因子1受体(IGF1R)可能是5e的潜在作用靶点。衍生物5b、5e、5f展现了突出的抑制结肠癌细胞增殖的能力,为肉桂酰胺衍生物相关新型抗肿瘤药物的开发提供一定的实验依据。 展开更多
关键词 肉桂酰胺衍生物 合成 抗肿瘤活性 ADME/T 分子对接
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Molecular Docking and Pharmacological Property Analysis of Phytochemicals from Clitoria ternateaas Potent Inhibitors of Cell Cycle Checkpoint Proteins in the Cyclin/CDK Pathway in Cancer Cells 认领 引用 被引量：1
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作者 Asad Ullah Nazmul Islam Prottoy +3 位作者 Yusha Araf Sohana Hossain Bishajit Sarkar Ananna Saha 《Computational Molecular Bioscience》 2019年第3期81-94,共14页
Cancer comprises a group of diseases which are involved in the aberrant growth of the cells causing disruption of normal body function. Due to the lack of proper sophisticated treatments this nasty disease leads to th... Cancer comprises a group of diseases which are involved in the aberrant growth of the cells causing disruption of normal body function. Due to the lack of proper sophisticated treatments this nasty disease leads to the death of most of the patients affected with it. Moreover, treatments like chemotherapy involve other post-treatment complications which make them unfavorable for extended use. Medicinal plants possess many phytochemicals of great therapeutic value and many of them are effective in killing cancer cells. These compounds working by variety of mechanisms and in most of the cases exhibit their anticancer potentiality by inhibiting many proteins involved in cell growth and division. Molecular docking is a computational approach which facilitates the finding of the best molecule from a group which may bind with the highest affinity with the intended target by providing a virtual biological system. This process works on the basis of specific algorithm and involves scoring function to rank the molecules that fit with the target. This study has been designed to investigate the potentiality of four phytochemicals from Clitoria ternatea—Kaempferol, Myricetin, P-Hydroxycinnamic acid and Quercetin as inhibitors of two cell cycle checkpoint proteins—Cyclin Dependent Kinase-2 (CDK-2) and Cyclin Dependent Kinase-6 (CDK-6) in Cyclin/CDK pathway. Quercetin and Myricetin docked with higher affinity with CDK-2 and CDK-6 respectively. Drug likeness property analysis and ADME/T test impose computational approach to investigate physicochemical and pharmacological properties of candidate drug molecules. P-Hydroxycinnamic acid performed well in both drug likeness property analysis and ADME/T than Quercetin and Myricetin. So, P-Hydroxycinnamic acid is the best finding of this experiment. 展开更多
关键词 Anticancer ADME/T Clitoria ternatea Docking Kaempferol Quercetin
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基于网络药理学的雷公藤效毒作用机制研究 认领 引用 被引量：17
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作者 董一珠 张冰 +1 位作者 林志健 张晓朦 《中国中药杂志》 CAS CSCD 北大核心 2019年第16期3460-3467,共8页
探讨有毒中药雷公藤中主要成分雷公藤甲素、雷公藤氯内酯醇、雷公藤红素、去甲泽拉木醛、雷公藤春碱、雷公藤新碱的效毒作用机制。采用admetSAR在线评估系统计算雷公藤主要成分的性质,通过多个数据库挖掘并收集成分的潜在靶点,经生物信... 探讨有毒中药雷公藤中主要成分雷公藤甲素、雷公藤氯内酯醇、雷公藤红素、去甲泽拉木醛、雷公藤春碱、雷公藤新碱的效毒作用机制。采用admetSAR在线评估系统计算雷公藤主要成分的性质,通过多个数据库挖掘并收集成分的潜在靶点,经生物信息学数据库DAVID对潜在靶点进行通路富集。应用Cytoscape软件建立“靶点-通路”网络,并对网络进行拓扑分析。雷公藤主要化学成分均能透过血脑屏障,具有肠渗透性。共预测到靶点65个,富集通路涉及癌症信号通路(pathways in cancer)、乙肝(hepatitis B)、类风湿性关节炎(rheumatoid arthritis)、美洲锥虫病[chagas disease(American trypanosomiasis)]、Toll样受体信号通路(Toll-like receptor signaling pathway)、细胞凋亡(apoptosis)、结肠癌(colorectal cancer)、NF-κB信号通路(NF-kappa B signaling pathway)等。雷公藤主要通过调控炎症信号通路、癌症信号通路等发挥免疫性疾病及癌症的治疗作用,其毒性作用可能与细胞凋亡以及对药物代谢酶的作用有关。 展开更多
关键词 雷公藤 ADME/T 网络药理学 药效 毒性
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化合物成药性的在线预测 认领 引用 被引量：20
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作者 胡百淳 田金鑫 +2 位作者 张逸腾 李玉娟 王健 《中国药物化学杂志》 CAS CSCD 2022年第2期90-101,共12页
目的介绍可评估化合物成药性的在线程序,为提高新药研发效率提供参考。方法列举各类成药性评估的在线程序,重点介绍其中pkCSM、SwissADME、Molsoft三个网站的提交方法,分析化合物的吸收、分布、代谢、排泄以及毒性性质数据,并以上市药... 目的介绍可评估化合物成药性的在线程序,为提高新药研发效率提供参考。方法列举各类成药性评估的在线程序,重点介绍其中pkCSM、SwissADME、Molsoft三个网站的提交方法,分析化合物的吸收、分布、代谢、排泄以及毒性性质数据,并以上市药物布洛芬为例,解读三个网站的预测结果,综合评估其成药性,包括pkCSM网站的7种表征吸收项目、4种表征分布项目、7种表征代谢项目、2种表征消除项目、10种表征毒性项目的数据解读;SwissADME网站的鸡蛋图、生物利用度雷达、药物化学性质预测等数据解读;Molsoft网站的类药性评分等数据解读。结果与结论基于ADME/T理论的预测模型,能够简单、快速、准确地判断化合物的成药性和安全性,建议科研工作者能够充分利用在线程序,加快新药研发进程。 展开更多
关键词 成药性 预测模型 理化性质 ADME/T
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Artificial intelligence in drug design 认领 引用 被引量：29
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作者 Feisheng Zhong Jing Xing +13 位作者 Xutong Li Xiaohong Liu Zunyun Fu Zhaoping Xiong Dong Lu Xiaolong Wu Jihui Zhao Xiaoqin Tan Fei Li Xiaomin Luo Zhaojun Li Kaixian Chen Mingyue Zheng Hualiang Jiang 《Science China(Life Sciences)》 SCIE CAS CSCD 2018年第10期1191-1204,共14页
Thanks to the fast improvement of the computing power and the rapid development of the computational chemistry and biology,the computer-aided drug design techniques have been successfully applied in almost every stage... Thanks to the fast improvement of the computing power and the rapid development of the computational chemistry and biology,the computer-aided drug design techniques have been successfully applied in almost every stage of the drug discovery and development pipeline to speed up the process of research and reduce the cost and risk related to preclinical and clinical trials.Owing to the development of machine learning theory and the accumulation of pharmacological data, the artificial intelligence(AI) technology, as a powerful data mining tool, has cut a figure in various fields of the drug design, such as virtual screening,activity scoring, quantitative structure-activity relationship(QSAR) analysis, de novo drug design, and in silico evaluation of absorption, distribution, metabolism, excretion and toxicity(ADME/T) properties. Although it is still challenging to provide a physical explanation of the AI-based models, it indeed has been acting as a great power to help manipulating the drug discovery through the versatile frameworks. Recently, due to the strong generalization ability and powerful feature extraction capability,deep learning methods have been employed in predicting the molecular properties as well as generating the desired molecules,which will further promote the application of AI technologies in the field of drug design. 展开更多
关键词 drug design artificial intelligence deep learning QSAR ADME/T
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