Chem-Bio Informatics Journal最新文献_第4页

Human serum albumin binding of 3, 5, 6, 7, 8, 3’, 4’- heptamethoxyflavone, a citrus flavonoid possessing a neuroprotective effect 人血清白蛋白结合3,5,6,7,8,3 '，4 ' -七甲基黄酮，一种具有神经保护作用的柑橘类黄酮

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Chem-Bio Informatics Journal Pub Date : 2017-11-10 DOI: 10.1273/CBIJ.17.103

Ayano Kakiuchi, Shion Ito, S. Okuyama, Y. Furukawa, T. Mizuma

{"title":"Human serum albumin binding of 3, 5, 6, 7, 8, 3’, 4’- heptamethoxyflavone, a citrus flavonoid possessing a neuroprotective effect","authors":"Ayano Kakiuchi, Shion Ito, S. Okuyama, Y. Furukawa, T. Mizuma","doi":"10.1273/CBIJ.17.103","DOIUrl":"https://doi.org/10.1273/CBIJ.17.103","url":null,"abstract":"3, 5, 6, 7, 8, 3’, 4’-heptamethoxyflavone (HMF), which is present in citrus fruits, has been reported to induce brain-derived neurotropic factor (BDNF) production, and have an anti-inflammatory effect. However, its pharmacokinetics is obscure. Therefore, as the first study of HMF pharmacokinetics, the reversible binding of HMF to human serum albumin (HSA) has been examined. For the binding examination and further pharmacokinetic study of HMF, a simple HPLC assay method was established first. The HPLC system equipped with a UV detector (HPLC-UV) and an isocratic mobile phase were used. The accuracy of intra-assay validation at each concentration from 1 to 100 M was from 97.2 to 101.6%, and the precision of intra-assay validation was less than 1.60%. For inter-assay validation, the accuracy was from 97.1 to 104.5%, and the precision was less than 2.24% from 1 to 100 M of HMF. The reversible binding of HMF to HSA was performed by the equilibrium dialysis method. The bound fraction of HMF to 4.6% HSA decreased from around 70% to 55% as the total concentration of HMF increased. This concentration dependency of the reversible binding suggests that HMF may have a specific binding site on the HSA molecule. The HPLC method established in this study is now being used for further investigation of HMF pharmacokinetics, such as intestinal absorption.","PeriodicalId":40659,"journal":{"name":"Chem-Bio Informatics Journal","volume":"197 1","pages":"103-109"},"PeriodicalIF":0.3,"publicationDate":"2017-11-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75924076","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Myths in Modern Science: The Hydrogen Bond and its Surroundings. Part 1. The Hydrogen-Bond-Myth 现代科学中的神话:氢键及其周围环境。第1部分。的Hydrogen-Bond-Myth

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Chem-Bio Informatics Journal Pub Date : 2017-08-24 DOI: 10.1273/CBIJ.17.85

M. Nishio

引用次数: 0

Explicit solvation of a single-stranded DNA, a binding protein, and their complex: a suitable protocol for fragment molecular orbital calculation 单链DNA，结合蛋白及其复合物的显式溶剂化:片段分子轨道计算的合适方案

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Chem-Bio Informatics Journal Pub Date : 2017-07-30 DOI: 10.1273/CBIJ.17.72

Yuto Komeij, Yoshio Okiyama, Y. Mochizuki, Kaori Fukuzawa

引用次数: 6

Prediction of the site of CYP3A4 metabolism of tolterodine by molecular dynamics simulation from multiple initial structures of the CYP3A4-tolterodine complex 基于CYP3A4-托特罗定复合物多个初始结构的分子动力学模拟预测CYP3A4对托特罗定的代谢位点

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Chem-Bio Informatics Journal Pub Date : 2017-05-31 DOI: 10.1273/CBIJ.17.38

A. Sato, Hitomi Yuki, C. Watanabe, J. Saito, A. Konagaya, T. Honma

引用次数: 2

Competitive fragment assay for the selective inhibitor of WNKs kinase WNKs激酶选择性抑制剂的竞争性片段分析

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Chem-Bio Informatics Journal Pub Date : 2017-04-08 DOI: 10.1273/CBIJ.17.34

Nae Saito, Y. Tada, T. Okabe, T. Nagano

引用次数: 0

A Novel Fragment Recommendation Workflow using Direct and Indirect Transfer of SAR According to Integrated Similarities of Scaffold Motifs and SAR Trends: Application to Identifying Factor Xa Inhibitors 基于支架基序和SAR趋势的直接和间接SAR转移的新片段推荐工作流:在识别因子Xa抑制剂中的应用

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Chem-Bio Informatics Journal Pub Date : 2017-03-04 DOI: 10.1273/CBIJ.17.1

T. Ishihara, K. Mori, R. Munakata, Ayako Moritomo

{"title":"A Novel Fragment Recommendation Workflow using Direct and Indirect Transfer of SAR According to Integrated Similarities of Scaffold Motifs and SAR Trends: Application to Identifying Factor Xa Inhibitors","authors":"T. Ishihara, K. Mori, R. Munakata, Ayako Moritomo","doi":"10.1273/CBIJ.17.1","DOIUrl":"https://doi.org/10.1273/CBIJ.17.1","url":null,"abstract":"Here we report a new drug design workflow that facilitates the transfer of structure-activity relationships (SARs) and recommends alternative fragments from SAR databases. We first prepare two collections of matched molecular series (MMS) comprising a query set of compounds with their SARs and a set derived from reference SAR databases. The second step detects MMS from the reference SAR sources, which identifies profiles similar to a query MMS according to integrated similarities of scaffold shapes and SAR trends. The third step enumerates new compounds with improved activity profiles compared with a query compound computed using a collaborative filtering algorithm. Our workflow detected direct and latent relationships between a query MMS and those derived from the reference SAR sources. Retrospective application of this workflow to the identification of factor Xa inhibitors yielded recommendations with higher predictive accuracy than a conventional quantitative SAR technique. Moreover, potent S1 binding elements were identified using SAR knowledge independent of information about ligand-protein complexes.","PeriodicalId":40659,"journal":{"name":"Chem-Bio Informatics Journal","volume":"28 3 1","pages":"1-18"},"PeriodicalIF":0.3,"publicationDate":"2017-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91337036","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Population Pharmacokinetic Parameter Estimates using a Limited Sampling Design: Analysis of Blood Alcohol Levels 使用有限抽样设计的人群药代动力学参数估计:血液酒精水平分析

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Chem-Bio Informatics Journal Pub Date : 2016-12-10 DOI: 10.1273/CBIJ.16.25

Asuka Nemoto, Masaaki Matsuura, K. Yamaoka

引用次数: 0

In silico Analysis of Interactions between Nevirapine-related Compounds, HLA-B*14:02 and T-cell Receptor 奈韦拉平相关化合物、HLA-B*14:02与t细胞受体相互作用的计算机分析

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Chem-Bio Informatics Journal Pub Date : 2016-06-30 DOI: 10.1273/CBIJ.16.9

Hideto Isogai, N. Hirayama

引用次数: 5

In silico Analysis of Interactions between HLA-A*31:01 and carbamazepine-related Compounds HLA-A*31:01与卡马西平相关化合物相互作用的计算机分析

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Chem-Bio Informatics Journal Pub Date : 2016-06-01 DOI: 10.1273/CBIJ.16.5

H. Miyadera, T. Ozeki, T. Mushiroda, N. Hirayama

引用次数: 2

In silico Analysis of Interactions between HLA-B*58:01 and Allopurinol-related Compounds HLA-B*58:01与别嘌呤醇相关化合物相互作用的计算机分析

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Chem-Bio Informatics Journal Pub Date : 2016-01-29 DOI: 10.1273/CBIJ.16.1

M. Osabe, M. Tohkin, N. Hirayama

{"title":"In silico Analysis of Interactions between HLA-B*58:01 and Allopurinol-related Compounds","authors":"M. Osabe, M. Tohkin, N. Hirayama","doi":"10.1273/CBIJ.16.1","DOIUrl":"https://doi.org/10.1273/CBIJ.16.1","url":null,"abstract":"Allopurinol, the most traditional and widely used medication for hyperuricemia and gout, has been reported as a common cause of severe cutaneous adverse reactions. Allopurinol is rapidly and extensively metabolized to oxipurinol. At least six allopurinol-related impurities have been reported to be contained in allopurinol. It is of interest to identify the compound which is likely to be responsible to the adverse reactions. Since a strong association between allopurinol-induced adverse reactions and HLA-B*58:01 has been observed, binding of allopurinol-related compounds to HLA-B*58:01 must be important for the onset of the adverse reactions. In this study, using the three-dimensional structure of HLA-B*58:01 constructed by homology modeling, the binding modes and affinities between allopurinol-related compounds and HLA-B*58:01 were simulated by docking simulations. The results have indicated that the adverse reactions of allopurinol should be due very largely to oxipurinol. The results also suggested that the concentrations of several impurities currently approved by the United States Pharmacopeia should be strictly monitored not to exceed the limits because they may strongly bind to HLA-B*58:01 and possibly leading to more severe adverse reactions.","PeriodicalId":40659,"journal":{"name":"Chem-Bio Informatics Journal","volume":"18 1","pages":"1-4"},"PeriodicalIF":0.3,"publicationDate":"2016-01-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89436844","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 6