Int. J. Comput. Biol. Drug Des.最新文献_第5页

Telemetric drug injection system with centralised monitoring and control of multiple injectors 遥测药物注射系统，集中监测和控制多个注射器

Int. J. Comput. Biol. Drug Des. Pub Date : 2021-01-01 DOI: 10.1504/ijcbdd.2021.10043848

Maham Sarvat, Suhaib Masroor, Mohammad Muzammil Khan

引用次数: 0

PPI network analysis of diabetic retinopathy genes 糖尿病视网膜病变基因的PPI网络分析

Int. J. Comput. Biol. Drug Des. Pub Date : 2020-06-29 DOI: 10.1504/ijcbdd.2020.107892

Vidhya Gopalakrishnan, A. Nambiar, Sukanya Basu, G. Madhuvanthi

引用次数: 2

Exploring the antineoplastic effect of phytochemicals from Ipomea sepiaria against matrix metallopeptidases: a pharmacoinformatics approach 从药物信息学的角度探讨海苔植物化学物质对基质金属肽酶的抗肿瘤作用

Int. J. Comput. Biol. Drug Des. Pub Date : 2020-06-29 DOI: 10.1504/ijcbdd.2020.10030164

S. Ariya, B. Joseph, J. Christy

引用次数: 0

Comparative in-silico parmacokinetics and molecular docking study on gedunin isolated from Azadirachta indica, its modified derivatives and selected antifolate drugs as potential dihydrofolate reductase inhibitors of Plasmodium falciparum 印楝素及其修饰衍生物与候选抗叶酸药物作为恶性疟原虫二氢叶酸还原酶抑制剂的硅片药动学比较及分子对接研究

Int. J. Comput. Biol. Drug Des. Pub Date : 2020-06-23 DOI: 10.1504/ijcbdd.2020.107888

S. Cosmas, Olanrewaju Ayodeji Durojaye, P. Joshua, J. Ogidigo, Collins Audu Difa, Justus Nmaduka Nwachukwu

{"title":"Comparative in-silico parmacokinetics and molecular docking study on gedunin isolated from Azadirachta indica, its modified derivatives and selected antifolate drugs as potential dihydrofolate reductase inhibitors of Plasmodium falciparum","authors":"S. Cosmas, Olanrewaju Ayodeji Durojaye, P. Joshua, J. Ogidigo, Collins Audu Difa, Justus Nmaduka Nwachukwu","doi":"10.1504/ijcbdd.2020.107888","DOIUrl":"https://doi.org/10.1504/ijcbdd.2020.107888","url":null,"abstract":"Introduction: Malaria is one of the most common diseases that threaten many of the subtropical and tropical regions. Countries where the risk of transmission of malaria is at the high rate are over a hundred currently and these counties are being visited by over 125, 000, 000 international travelers on yearly basis. Materials and Methods: Chemical structures of ligands were drawn with the MarvinSketch software and converted into SMILES strings for the calculation of pharmacokinetic parameters. Results: The predicted binding energies between the three selected antifolate drugs, gedunin, its derivatives (C=O, C2H5, C3H6O2, C4H8O2, CONH2, NH2, OCH3, OH) and the Plasmodium falciparium DHFR enzyme were -8.0, -7.5, -8.0, -9.5, -9.0, -8.4, -8.9, -8.2, -8.9, -8.7, -8.3, -8.4 Kcal/mol respectively. Conclusion: The results from the experiment showed that gedunin and its modified derivatives might be better antimalarial agents than the antifolate drugs as revealed by the predicted binding energies between the target enzyme and the ligands.","PeriodicalId":13612,"journal":{"name":"Int. J. Comput. Biol. Drug Des.","volume":"10 1","pages":"237-254"},"PeriodicalIF":0.0,"publicationDate":"2020-06-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85012725","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

In-silico analysis of peptidoglycan hydrolases from Serratia marcescens and other Serratia species 粘质沙雷氏菌及其他沙雷氏菌多肽聚糖水解酶的计算机分析

Int. J. Comput. Biol. Drug Des. Pub Date : 2020-06-23 DOI: 10.1504/ijcbdd.2020.107891

Aditi Rathee, K. Gupta, S. Kumari, S. Chhibber, Ashok Kumar

引用次数: 0

A review on iris recognition system for person identification 虹膜识别系统在身份识别中的研究进展

Int. J. Comput. Biol. Drug Des. Pub Date : 2020-06-23 DOI: 10.1504/ijcbdd.2020.107893

B. Bharathi, P. B. Shamily

引用次数: 4

In silico approach for the prediction of functional nsSNPs in WIF1 gene of WNT pathway WNT通路中WIF1基因功能性非单核苷酸多态性的计算机预测方法

Int. J. Comput. Biol. Drug Des. Pub Date : 2020-06-23 DOI: 10.1504/ijcbdd.2020.10030171

S. Sunkar, M. Aravind, S. Reddy, D. Neeharika

引用次数: 0

Inter k-shell connectivity: a novel computational approach to identify drug targets k-壳间连通性:一种识别药物靶标的新计算方法

Int. J. Comput. Biol. Drug Des. Pub Date : 2020-06-23 DOI: 10.1504/ijcbdd.2020.107890

P. Singh

引用次数: 0

Mathematical modelling of hepatitis C virus dynamics response to therapeutic effects of interferon and ribavirin 丙型肝炎病毒对干扰素和利巴韦林治疗效果的动力学反应的数学模型

Int. J. Comput. Biol. Drug Des. Pub Date : 2020-05-10 DOI: 10.1504/ijcbdd.2020.10029438

J. Ntaganda

{"title":"Mathematical modelling of hepatitis C virus dynamics response to therapeutic effects of interferon and ribavirin","authors":"J. Ntaganda","doi":"10.1504/ijcbdd.2020.10029438","DOIUrl":"https://doi.org/10.1504/ijcbdd.2020.10029438","url":null,"abstract":"This paper aims at designing a two compartmental mathematical model for determining the response of protein (Interferon) and drug (Ribarivin) for a patient who is suffering from hepatitis C virus (HCV). The stability of developed mathematical model is established. Using inverse techniques, model parameters and functions are identified. To test efficiency and response to interferon and ribavirin as HCV treatment, the validation of the mathematical model is achieved by considering a patient on treatment during 12 months. The results obtained are rather satisfactory since model parameters vary around their corresponding value that is equilibrium values for healthy subjects. Furthermore, the reaction of the disease to treatment can be modelled and a feedback can be approximated by the solution of an optimal control problem. The increasing necessity to interpret the meaning of measurable variables such as interferon and ribavirin under both physiological and pathological conditions for a patient has imposed the need for relatively simple models that should be able to describe as accurately as possible the mechanical behaviour of the disease.","PeriodicalId":13612,"journal":{"name":"Int. J. Comput. Biol. Drug Des.","volume":"37 1","pages":"169-180"},"PeriodicalIF":0.0,"publicationDate":"2020-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"79268169","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

Molecular docking, in-silico ADMET screening, MM-GBSA binding free energy of some novel isoxazole substituted 9-amnoacridines as HER2 inhibitors targetting breast cancer 一些新型异恶唑取代9-氨吖啶类乳腺癌HER2抑制剂的分子对接、ADMET筛选、MM-GBSA结合自由能

Int. J. Comput. Biol. Drug Des. Pub Date : 2020-05-10 DOI: 10.1504/ijcbdd.2020.10029437

R. Kalirajan, A. Pandiselvi, B. Gowramma

{"title":"Molecular docking, in-silico ADMET screening, MM-GBSA binding free energy of some novel isoxazole substituted 9-amnoacridines as HER2 inhibitors targetting breast cancer","authors":"R. Kalirajan, A. Pandiselvi, B. Gowramma","doi":"10.1504/ijcbdd.2020.10029437","DOIUrl":"https://doi.org/10.1504/ijcbdd.2020.10029437","url":null,"abstract":"9-Aminoacridines are known DNA-intercalating agents, due to antiproliferative properties. Anticancer agents with 9-aminoacridines like amascrine, and nitracrine were developed. Docking studies were performed for isoxazole substituted 9-aminoacridines 1a-x as selective HER2 inhibitors (PDB id-3PP0) targeting breast cancer using Schrodinger suit-2016-2, Maestro 9.6 version. Docking against HER2 was performed using Glide module, Insilco ADMET screening by qikprop module and free binding energy by Prime- MMGBSA module. The binding affinity of the molecules towards HER2 was selected by GLIDE score and interaction patterns. Many compounds showed strong hydrophobic interactions and hydrogen bonding interactions to inhibit HER2. The compounds 1a-x have good binding affinity with Glide scores -6.6 to -9.7 when compared with standards ledacrine(-6.3) and tamoxifen(-3.7). The ADMET properties are within recommended values. MM-GBSA binding results of the most potent inhibitor are favourable. The compounds, 1o,f,n,d,m,w with good Glide scores may produce significant anti-breast cancer activity and further in-vitro and in-vivo investigations.","PeriodicalId":13612,"journal":{"name":"Int. J. Comput. Biol. Drug Des.","volume":"53 1","pages":"155-168"},"PeriodicalIF":0.0,"publicationDate":"2020-05-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86040672","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