pharmacophore相关论文
Network pharmacology-based analysis of Chinese herbal Naodesheng formula for application to Alzheime
Naodesheng (NDS) formula,which consists of Rhizoma Chuanxiong,Lobed Kudzuvine,Carthamus tinctorius,Radix Notoginseng,and......
The estrogen related receptor α(ERRα)as a subtype of estrogen related receptors was the first found nuclear receptors[......
Aim: Cdk5 is an a typical cyclin-dependent kinase localized in the brain, and its activity is dependent upon binding to ......
Toll-like receptor 8(TLR8)is one of the evolutionally conserved pattern recognition receptors(PRRs).TLR8 agonists activa......
Identification of new xanthine oxidase inhibitors by predictive pharmacophore-based virtual screenin
Gout is a heterogeneous disease associated with hyperuricemia and is featured by urate crystals deposited in joints and ......
Network pharmacology-based analysis of Chinese herbal NaoDeSheng formula for application to Alzheime
OBJECTIVE To predict the potential targets and uncover the mechanisms of NaoDeSheng formula for the treatment of Alzheim......
Docking-based virtual screening of large compound libraries has been widely applied to the early stage of lead discovery......
Discovery of a specific dual ETA/ETB receptor antagonist from traditional Chinese medicine through v
Endothelin-1 receptors (ETAR and ETBR) act as a pivotal regulator in the biological effects of ET-1 and represent a pote......
Identification of Aristolochic acid A as a Specific Dual ETA/ETB Receptor Antagonist from Traditiona
Endothelin-1 receptors (ETAR and ETBR) act as a pivotal regulator in the biological effects of ET-1 and represent a pote......
Caffeic acid phenethyl ester (CAPE) is known for its and-inflammatory, antioxidant, antineoplastic and immunomodulatory ......
Identification of pharmacophore model,synthesis and biological evaluation of N-contained chalcones f
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Discovery of potential new InhA direct inhibitors based on pharmacophore and 3D-QSAR analysis follow
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Histone deacetylases (HDAC) enzyme plays a significant role in transcriptional regulation by modifying the core histones......
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Combined Molecular Docking,3D-QSAR,and Pharmacophore Model:Design of Novel Tubulin Polymerization In
Interfcrence wich dynamic equilibrium of microtubulc-tubulin has provcn to be a uscful tactics in the clinic.Based on in......
Docking-based virtual screening of large compound libraries has been widely applied to the early stage of lead discovery......
Homology modeling has been applied to fill in the gap in experimental G protein-coupled receptors structure determinatio......
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<strong>Objective:</strong><span style=“font-family:”“><span style=”font-family:Verdana;\"> Breast cancer is a pub......
Integrating Pharmacophore into Membrane Molecular DynamicsSimulations to Improve Homology Modeling o
Homology modeling has been applied to fill in the gap in experimental G protein-coupledreceptors(GPCRs)structure det......
Chemical feature based pharmacophore models were generated for an angiotensin converting enzyme(ACE) inhibitory peptide ......
人的肠的 carboxyl esterase (hiCE ) 是为改善的一个药目标导致 irinotecan 的腹泻。由减少导致 irinotecan 的腹泻， hiCE 禁止者......
5-HT1A是治疗焦虑症、抑郁症和疼痛等精神类疾病的重要靶点.近年来寻找5-HT1A受体配体以及相关药物的发现,一直是研究的热点.本文......
多药耐药相关蛋白(Multidrug resistance-associated proteins,MRPs)是在人体广泛分布的一类跨膜转运蛋白.MRPs可选择性和特异性地......
目的 为开发生物活性高、靶位点专一的新型抗弓形虫病药物先导物,以弓形虫毒力决定因子Rop18为药物靶标,在已构建的激酶抑制剂数据......
Structure-based Screening for the Non-zinc-chelating Selective MMP-13 Inhibitors of Natural Products
Matrix metalloproteinase-13 (MMP-13) has been considered as a promising therapeutic target for osteoarthritis.In this wo......
Aim: To investigate the mechanism of action of a potent analgesic, (±)-meptazinol.Methods: The structures of meptazinol......
,Pharmacophore-based virtual screening versus docking-based virtual screening: a benchmark compariso
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,Selective ligands of estrogen receptor β discovered using pharmacophore mapping and structure-based
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趋化因子受体CCR2已被证实可作为许多重要疾病的药物设计靶标,如关节炎、多发性硬化症、动脉粥样硬化、糖尿病和肿瘤等.我们运用基......
为探究吕家坨井田地质构造格局,根据钻孔勘探资料,采用分形理论和趋势面分析方法,研究了井田7......
为探究吕家坨井田地质构造格局,根据钻孔勘探资料,采用分形理论和趋势面分析方法,研究了井田7......
为探究吕家坨井田地质构造格局,根据钻孔勘探资料,采用分形理论和趋势面分析方法,研究了井田7......
为了研究组织型纤溶性溶解酶原激活剂(T-pa)的非共价类抑制剂的三维定量构效关系,本文采用分子模拟软件Catalyst 4.0(molecular si......
本文应用传统比较分子力场分析法CoMFA,比较分子相似性指数法CoMSIA和Topomer CoMFA方法,对组蛋白去乙酰化酶2(HDAC2)的苯甲酰胺类......
An effective prediction pharmacophore model (RMS = 0.634, Correl = 0.893, Weight = 1.463, Config = 11.940) was success-f......
BRD4靶点和多种肿瘤密切相关,是具有良好成药性的热门靶点。本文选取活性较好且结构差异较大的BRD4小分子抑制剂作为训练集分子,基......
基于1PXX晶体结构以及以晶体中双氯芬酸DIF701为模版的双氯芬酸类似物2型环氧合酶（COX-2）抑制剂的结构，利用药效团和自组织分子力场分......
目的：考察不同模板分子对距离比较法（DIStance COmparison，DISCO）构建HMG—CoA还原酶抑制剂药效团模型的影响。方法：以MDDR数据库中作用......
中药药性的物质基础研究是中药现代化进程中的关键问题之一。本文针对此问题，提出了“物质决定药性，物质基础共同属性与药性之间存在......
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在进一步研究钾离子开放剂的药效团基础上设计并合成了17个化合物,连同以前合成的4个化合物用SYBYL软件优化了它们的构象并计算了......
用比较分子场分析方法对促生长激素释放素Ｌ－６９２，４２９的系列物进行了三维定量构效研究，得到具有较强预测能力的模型并确定了母体的活性构象，用距......
以作用于鼠肝脏细胞的21个3-羟基-3-甲基戊二酰辅酶A（HMG-CoA）还原酶抑制剂（RI）为训练集，训练集化合物具备结构多样性，来源于相同药理模......
通过对自建的未开发化合物三维结构库进行药效团检索，得到了４个对ＨＩＶ－１蛋白酶有抑制活性的化合物，通过构象分析发现包含药效团的构象处于优......
