International Journal of Medicinal Chemistry最新文献_第7页

A possible molecular mechanism of immunomodulatory activity of bilirubin. 胆红素免疫调节活性的可能分子机制。

International Journal of Medicinal Chemistry Pub Date : 2013-01-01 Epub Date: 2013-04-09 DOI: 10.1155/2013/467383

Hideto Isogai, Noriaki Hirayama

{"title":"A possible molecular mechanism of immunomodulatory activity of bilirubin.","authors":"Hideto Isogai, Noriaki Hirayama","doi":"10.1155/2013/467383","DOIUrl":"https://doi.org/10.1155/2013/467383","url":null,"abstract":"Bilirubin is an endogenous product of heme degradation in mammals. Bilirubin has long been considered as a cytotoxic waste product that needs to be excreted. However, increasing evidence suggests that bilirubin possesses multiple biological activities. In particular, recent studies have shown that bilirubin should be a protective factor for several autoimmune diseases such as rheumatoid arthritis, multiple sclerosis, and systemic lupus erythematosus. Since these autoimmune diseases are closely associated with specific types of human leukocyte antigens (HLAs), we have hypothesized that bilirubin might bind to the antigenic peptide-binding groove of the HLA molecules and exert its immunosuppressive actions. In order to evaluate the hypothesis, theoretical docking studies between bilirubin and the relevant HLA molecules have been undertaken. The in silico studies have clearly shown that bilirubin may bind to the antigenic peptide-binding groove of the HLA molecules relevant to the autoimmune diseases with significant affinity. The bound bilirubin may block the binding of antigenic peptides to be presented to T cell receptors and lead to suppression of the autoimmune responses. Based on this hypothesis new drug discovery research for autoimmune diseases will be conducted. ","PeriodicalId":14082,"journal":{"name":"International Journal of Medicinal Chemistry","volume":"2013 ","pages":"467383"},"PeriodicalIF":0.0,"publicationDate":"2013-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1155/2013/467383","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"32844356","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 6

Synthesis and in vitro cytotoxic activity of chromenopyridones. 铬吡啶酮的合成和体外细胞毒性活性。

International Journal of Medicinal Chemistry Pub Date : 2013-01-01 Epub Date: 2012-01-08 DOI: 10.1155/2013/984329

Balwinder Singh, Vishal Sharma, Gagandeep Singh, Rakesh Kumar, Saroj Arora, Mohan Paul Singh Ishar

引用次数: 0

Estimation of Anti-HIV Activity of HEPT Analogues Using MLR, ANN, and SVM Techniques. 利用MLR、ANN和SVM技术估计HEPT类似物的抗hiv活性。

International Journal of Medicinal Chemistry Pub Date : 2013-01-01 Epub Date: 2013-12-30 DOI: 10.1155/2013/795621

Basheerulla Shaik, Tabassum Zafar, Vijay K Agrawal

引用次数: 6

The Development of Models Based on Linear and Nonlinear Multivariate Methods to Predict ADME/PK Properties Using Physicochemical Properties of Kinase, Protease Inhibitors, and GPCR Antagonists. 利用激酶、蛋白酶抑制剂和GPCR拮抗剂的理化性质，建立基于线性和非线性多元方法预测ADME/PK特性的模型。

International Journal of Medicinal Chemistry Pub Date : 2013-01-01 Epub Date: 2013-03-19 DOI: 10.1155/2013/495134

Deepu Bakasta, M G Shambhu

{"title":"The Development of Models Based on Linear and Nonlinear Multivariate Methods to Predict ADME/PK Properties Using Physicochemical Properties of Kinase, Protease Inhibitors, and GPCR Antagonists.","authors":"Deepu Bakasta, M G Shambhu","doi":"10.1155/2013/495134","DOIUrl":"10.1155/2013/495134","url":null,"abstract":"Oral bioavailability of a drug compound is the significant property for potential drug candidates. Measuring this property can be costly and time-consuming. Quantitative structure-property relationships (QSPRs) are used to estimate the percentage of oral bioavailability, and they are an attractive alternative to experimental measurements. A data set of 217 drug and drug-like compounds with measured values of the percentage of oral bioavailability taken from the small molecule ChemBioBase database was used to develop and test a QSPR model. Descriptors were calculated for the compounds using Codessa 2.1 tool. Nonlinear general regression neural network model was generated using the DTREG predictive modeling program software. The calculated percentage of oral bioavailability model performs well, with root-mean-square (rms) errors of 4.55% oral bioavailability units for the training set, 14.32% oral bioavailability units for the test set, and 19.12% oral bioavailability units for the external prediction set. Given the structural diversity and bias of the data set, this is a good first attempt at modeling oral bioavailability using QSPR methods. The model can be used as a potential virtual screen or property estimator. With a larger data supply less biased toward the high end values of the percentage of oral bioavailability, a more successful model could likely be developed. ","PeriodicalId":14082,"journal":{"name":"International Journal of Medicinal Chemistry","volume":"2013 ","pages":"495134"},"PeriodicalIF":0.0,"publicationDate":"2013-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1155/2013/495134","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"32795671","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesis and Anticancer Properties of Silver(I) Complexes Containing 2,6-Bis(substituted)pyridine Derivatives. 含2,6-双(取代)吡啶衍生物银(I)配合物的合成及抗癌性能。

International Journal of Medicinal Chemistry Pub Date : 2013-01-01 Epub Date: 2014-10-22 DOI: 10.1155/2013/256836

Korany A Ali, Mokhles M Abd-Elzaher, Khaled Mahmoud

引用次数: 28

Computational study of estrogen receptor-alpha antagonist with three-dimensional quantitative structure-activity relationship, support vector regression, and linear regression methods. 雌激素受体- α拮抗剂三维定量构效关系、支持向量回归和线性回归方法的计算研究。

International Journal of Medicinal Chemistry Pub Date : 2013-01-01 Epub Date: 2013-05-14 DOI: 10.1155/2013/743139

Ying-Hsin Chang, Jun-Yan Chen, Chiou-Yi Hor, Yu-Chung Chuang, Chang-Biau Yang, Chia-Ning Yang

引用次数: 8

Synthesis of N-(6-(4-(Piperazin-1-yl)phenoxy)pyridin-3-yl)benzenesulfonamide Derivatives for the Treatment of Metabolic Syndrome. 治疗代谢综合征的N-(6-(4-(哌嗪-1-基)苯氧基)吡啶-3-基)苯磺酰胺衍生物的合成

International Journal of Medicinal Chemistry Pub Date : 2013-01-01 Epub Date: 2013-12-22 DOI: 10.1155/2013/201580

Nabajyoti Deka, Swapnil Bajare, Jessy Anthony, Amrutha Nair, Anagha Damre, Dharmeshkumar Patel, Chandrika B-Rao, H Sivaramakrishnan, Shivaprakash Jagalur Mutt, Chandan Wilankar, Rosalind Marita

引用次数: 0

Synthetic methods, chemistry, and the anticonvulsant activity of thiadiazoles. 噻二唑的合成方法、化学和抗惊厥活性。

International Journal of Medicinal Chemistry Pub Date : 2013-01-01 Epub Date: 2013-04-30 DOI: 10.1155/2013/348948

Bhawna Sharma, Amita Verma, Sunil Prajapati, Upendra Kumar Sharma

{"title":"Synthetic methods, chemistry, and the anticonvulsant activity of thiadiazoles.","authors":"Bhawna Sharma, Amita Verma, Sunil Prajapati, Upendra Kumar Sharma","doi":"10.1155/2013/348948","DOIUrl":"https://doi.org/10.1155/2013/348948","url":null,"abstract":"The chemistry of heterocyclic compounds has been an interesting field of study for a long time. Heterocyclic nucleus 1,3,4-thiadiazole constitutes an important class of compounds for new drug development. The synthesis of novel thiadiazole derivatives and investigation of their chemical and biological behavior have gained more importance in recent decades. The search for antiepileptic compounds with more selective activity and lower toxicity continues to be an active area of intensive investigation in medicinal chemistry. During the recent years, there has been intense investigation of different classes of thiadiazole compounds, many of which possess extensive pharmacological activities, namely, antimicrobial activity, anticonvulsant, antifungal antidiabetic, anti-inflammatory, antioxidant, and antituberculosis activities, and so forth. The resistance towards available drugs is rapidly becoming a major worldwide problem. The need to design new compounds to deal with this resistance has become one of the most important areas of research today. Thiadiazole is a versatile moiety that exhibits a wide variety of biological activities. Thiadiazole moiety acts as \"hydrogen binding domain\" and \"two-electron donor system.\" It also acts as a constrained pharmacophore. On the basis of the reported literature, we study here thiadiazole compounds and their synthetic methods chemistry and anticonvulsant activity. ","PeriodicalId":14082,"journal":{"name":"International Journal of Medicinal Chemistry","volume":"2013 ","pages":"348948"},"PeriodicalIF":0.0,"publicationDate":"2013-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1155/2013/348948","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"32820887","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 51

Synthesis Characterization and Antibacterial, Antifungal Activity of N-(Benzyl Carbamoyl or Carbamothioyl)-2-hydroxy Substituted Benzamide and 2-Benzyl Amino-Substituted Benzoxazines. N-(苄基氨基甲酰基或氨基甲酰基)-2-羟基取代苯甲酰胺和2-苄基氨基取代苯并恶嗪的合成、表征及抗菌活性研究。

International Journal of Medicinal Chemistry Pub Date : 2013-01-01 Epub Date: 2013-10-31 DOI: 10.1155/2013/436397

Tyson Belz, Saleh Ihmaid, Jasim Al-Rawi, Steve Petrovski

{"title":"Synthesis Characterization and Antibacterial, Antifungal Activity of N-(Benzyl Carbamoyl or Carbamothioyl)-2-hydroxy Substituted Benzamide and 2-Benzyl Amino-Substituted Benzoxazines.","authors":"Tyson Belz, Saleh Ihmaid, Jasim Al-Rawi, Steve Petrovski","doi":"10.1155/2013/436397","DOIUrl":"https://doi.org/10.1155/2013/436397","url":null,"abstract":"New N-(benzyl carbamothioyl)-2-hydroxy substituted benzamides 13, 20, and 21 were synthesized using sodium bicarbonate and benzyl amine with 2-thioxo-substituted-1,3-benzoxazines 6, 10a, b, 11c, and 12a-n. The 2-thioxo-substituted-1,3-oxazines 6, 10a-b, 11d 12a-n, and 26 were converted to the corresponding 2-methylthio-substituted-1,3-oxazines 14a-l and 24 which were then converted to 2-benzyl amino-substituted-benzoxazines 15a-i by refluxing with benzylamine. Products 15a, b, e, f, and g were also synthesized by boiling the corresponding N-(benzyl carbamothioyl)-2-hydroxy substituted benzamides 13a, b, f, l, and m in acetic acid. 2-Oxo-substituted-1,3-benzoxazines 22 and 25 were prepared by treating the corresponding 2-methylthio-substituted-1,3-oxazines 14 and 24 with dilute HCl. The N-(benzyl carbamoyl)-2-hydroxy substituted benzamide 23 was synthesized from the reaction of 2-oxo-substituted-1,3-benzoxazine 22 with benzylamine. The new products were characterized using IR, (1)H, and (13)C NMR in addition to microanalysis. Selected compounds were tested in vitro for antibacterial and antifungi activity and the most active compounds were found to be the 4-(substituted-benzylamino)-2-hydroxy benzoic acids 9a and d (M. chlorophenolicum, MIC 50 and 25 µgm L(-1), resp.), N1, N3-bis (benzyl carbamothioyl)-4,6-dihydroxy-substituted phthalamides 20a and 20c (B. subtilis MIC 12.5, 50 µgm L(-1), resp.) and 21 (M. chlorophenolicum, MIC 50 µgm L(-1)). ","PeriodicalId":14082,"journal":{"name":"International Journal of Medicinal Chemistry","volume":"2013 ","pages":"436397"},"PeriodicalIF":0.0,"publicationDate":"2013-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1155/2013/436397","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"32795670","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 9

HLA-Modeler: Automated Homology Modeling of Human Leukocyte Antigens. HLA-Modeler:人类白细胞抗原的自动同源建模。

International Journal of Medicinal Chemistry Pub Date : 2013-01-01 Epub Date: 2013-11-27 DOI: 10.1155/2013/690513

Shinji Amari, Ryoichi Kataoka, Takashi Ikegami, Noriaki Hirayama

{"title":"HLA-Modeler: Automated Homology Modeling of Human Leukocyte Antigens.","authors":"Shinji Amari, Ryoichi Kataoka, Takashi Ikegami, Noriaki Hirayama","doi":"10.1155/2013/690513","DOIUrl":"https://doi.org/10.1155/2013/690513","url":null,"abstract":"The three-dimensional (3D) structures of human leukocyte antigen (HLA) molecules are indispensable for the studies on the functions at molecular level. We have developed a homology modeling system named HLA-modeler specialized in the HLA molecules. Segment matching algorithm is employed for modeling and the optimization of the model is carried out by use of the PFROSST force field considering the implicit solvent model. In order to efficiently construct the homology models, HLA-modeler uses a local database of the 3D structures of HLA molecules. The structure of the antigenic peptide-binding site is important for the function and the 3D structure is highly conserved between various alleles. HLA-modeler optimizes the use of this structural motif. The leave-one-out cross-validation using the crystal structures of class I and class II HLA molecules has demonstrated that the rmsds of nonhydrogen atoms of the sites between homology models and crystal structures are less than 1.0 Å in most cases. The results have indicated that the 3D structures of the antigenic peptide-binding sites can be reproduced by HLA-modeler at the level almost corresponding to the crystal structures. ","PeriodicalId":14082,"journal":{"name":"International Journal of Medicinal Chemistry","volume":"2013 ","pages":"690513"},"PeriodicalIF":0.0,"publicationDate":"2013-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1155/2013/690513","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"32795672","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 9