3D-QSAR相关论文
本文选取了52个对Janus激酶2(JAK2)有抑制作用的小分子化合物,分别使用3D-QSAR中的CoMFA和CoMSIA方法构建了两个可靠的、具有预测能力......
目的:慢性阻塞性肺疾病(COPD)现已成为全球性重大公共卫生问题,威胁着人类健康。已有研究表明,PI3Kδ激酶参与COPD的炎性过程,因此作......
为开发新型高效广谱吡咯类杀菌剂,本文基于咯菌腈结构,设计合成了新化合物1a(4-(2-氯-3-氟苯基)-1H-吡咯-3-腈)以及N位甲基取代的......
3D-QSAR,Molecular Docking and Molecular Dynamics Simulations of 3-Phenylsulfonylaminopyridine Deriva
The p110α,catalytic subunit of PI3Kα,was the primary phosphoinositide 3-kinases (PI3Ks)isoform involved in oncogenic R......
The 3D-QSAR Studies Towards Spingosine-1-Phosphate Receptor 1 Agonists Based on Molecular Docking Al
Spingosine-l-phosphate receptor 1(S1PR1) has attracted significant attention as a target for the treatment of autoimmune......
Comparative Analysis of Pharmacophore Features and Quantitative Structure-Activity Relationships for
Human CD38 is a member of ADP-ribosyl cyclase family,which is a type Ⅱor type Ⅲ transmembrane glycoprotein1.CD38 can c......
3D-QSAR-aided design, synthesis, in vitro and in vivo evaluation of dipeptidyl boronic acid proteaso
Proteasome had been clinically validated as an effective target for the treatment of cancers.The high selectivity and lo......
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研究具有抗癌活性的黄酮类衍生物的定量构效关系(QSAR)、对接分析、作用机理及分子动力学的模拟。首先,利用传统的多元线性回归、基......
Allatostatins(ASTs),a family of insect neuropeptide,can inhibit juvenile hormone(JH)biosynthesis by the corpora allata(C......
LSD1是胺氧化酶家族(MAO)中的一员,能特异性的脱去单甲基化和二甲基化的H3K4和H3K9位点上的甲基基团[1-2]。我们基于实验得到的苯环......
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......
大量研究表明磷脂酰肌醇3-激酶gamma(PI3Kγ)与多种肿瘤、慢性炎症、过敏等疾病的发生发展存在重要联系,这使得PI3Kγ 成为一个理想......
基于配体的药物设计往往局限于已有的模版骨架,无法回避其固有的药代动力学相关问题。手动设计全新结构的方法需要设计人员具有海量......
Human farnesyl pyrophosphate synthase(hFPPS)is known to produce farnesyl pyrophosphate,which is an isoprenoid essential ......
骨质疏松是一种以骨量减少、骨组织微结构退化,骨脆性增高,最终诱发骨折为特征的代谢性疾病。随着社会老龄化的加剧和人口结构的改......
Biological Activity Relationship of Cyclic and Noncyclic Alkanes Using Quantum Molecular Descriptors
A 3-Dimension-Quantitative Structure-Activity Relationship</span></span><span><span><span style=“font-family:”“> (</s......
CoMFA Model and Molecular Design of Anti-excitatory Activity for Benzodiazepinooxazole Derivatives a
A 3D-QSAR study was conducted to analyze the anti-excitatory activity(p E)of benzodiazepinooxazole derivatives to mice b......
Discovery of Novel Acetaldehyde Dehydrogenase 1A1(ALDH1A1) Inhibitors by Utilizing 3D-QSAR, Molecula
Acetaldehyde dehydrogenase 1A1 is a hopeful therapeutic target to ovarian cancer. In this present work, 3D-QSAR, molecul......
3D-QSAR and Phase Pharmacophore Analysis on Quinazoline EGFR Inhibitors, Insight from Water Involved
Water was found can bridge the binding between quinazolines and epidermal growth factor receptor (EGFR) through hydrogen......
Novel and Effective Antioxidant of Polyphenol Oxidase Designing by Combing Molecular Simulation,Opti
The enzymatic reaction of polyphenol oxidase(PPO)is the main reason leading to browning of lotus root,which has caus......
Transthyretin (TTR ) ,有 tetramer 结构的血浆蛋白质,能形成通过 tetramer 的分离和单体的错误褶层与几人的疾病联系的淀粉的纤丝......
3D-quantitative 结构活动关系的可得到的模型(3D-QSAR, TopomerCoMFA 的方法) 被用来建立在润滑油的抗氧化剂表演之间的关系(trime......
Experimental and computational correlation and prediction on herbicide resistance for acetohydroxyac
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建立合理的三维定量构效关系模型,指导查尔酮的结构修饰。基于Topomer CoMFA方法对查尔酮类化合物进行了分析,首先在两个苯环之间......
目的 研究天然黄酮类化合物对CYP3A4的抑制活性并通过定性及三维定量分析两种方法挖掘天然黄酮结构中抑制CYP3A4活性的关键因素.方......
Integrase has become an attractive target for the design of anti-HIV inhibitor because it plays a quite important role i......
多溴联苯醚(polybrominated diphenyl ethers,PBDEs)是在环境中广泛存在,严重危害人类和动植物健康,已成为环境科学研究热点的一类......
现代药物的研发主要是针对疾病中某一特定的病理过程而设计的单靶点药物。然而,人体是一个十分复杂的网络系统,疾病的发生和发展牵......
肌钙蛋白Ⅰ激酶(TNNⅠ3K)是心脏病的新兴靶点。研究表明,TNNⅠ3K的表达水平降低具有心脏保护作用。本文通过计算机辅助药物设计技......
Synthesis, Bioactivity Evaluation, 3D-QSAR, and Molecular Docking of Novel Pyrazole-4-carbohydrazide
To screen novel antifungal agents targeting the succinate dehydrogenase (SDH),a series of pyrazole-4-carbohydrazides wer......
依那普利拉是前药依那普利的活性代谢产物,广泛用于治疗高血压和心力衰竭。由于老龄化人群中多种慢性疾病(高血压,高脂血症,高尿酸......
芳构酶(Aromatase,CYP19),是催化生物体内雄激素向雌激素转化的专一酶,能够被芳构酶抑制剂(Aromatase Inhibitors,AIs)通过阻断芳构化......
目的:Neddylation作为一种蛋白质翻译后修饰,是由NEDD8所介导的多步级联酶促反应将其与底物蛋白共价结合。这个催化过程由NEDD8激......
目的:过氧化物酶体增殖物激活受体(PPARs)参与营养和能量代谢,并在脂质和碳水化合物代谢,细胞生长,癌症发展等过程中调节细胞和全......
中医学认为“上火”是在人体受“邪气”侵袭后,引起全身或局部出现一系列以“热证”为表现的症状。根据成因和特点的不同,“上火”......
Acetaldehyde dehydrogenase 1A1 is a hopeful therapeutic target to ovarian cancer.In this present work,3D-QSAR,molecular ......
类泛素化是一种蛋白质翻译后修饰,其异常会导致神经退行性疾病和多种肿瘤的发生,因此它被视为有希望的抗肿瘤靶标.研究表明,抑制DC......
MMP-2是基底膜降解的关键酶,参与宫颈癌病发的整个过程,被认为是治疗宫颈癌的潜在新靶点。本文采用三维定量构效关系(3D-QSAR)研究......
通过对已知的钾离子通道开放剂的研究和PARM法的计算 ,建立了一个具有较好预报能力的钾离子通道开放剂药效团模型 ,并对从结构骨架......
目的研究天然黄酮类化合物对CYP3A4的抑制活性并通过定性及三维定量分析两种方法挖掘天然黄酮结构中抑制CYP3A4活性的关键因素。方......
DPP4是一种治疗Ⅱ型糖尿病的重要药物靶标酶之一。已有多种上市或者正在进行临床试验的DPP4抑制剂药物分子,其中西他列汀(sitaglip......
活性构象是药物与受体作用时采用的特定构象,对药物设计起指导性作用.本文中,基于DFT方法的势能面扫描,获得了氯虫酰胺的四种低能......
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