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Genes to drug: an in-silico approach to design a drug for Huntington disease (HD) in Homo sapiens 基因到药物:用计算机方法设计一种治疗人类亨廷顿病(HD)的药物
Int. J. Comput. Biol. Drug Des. Pub Date : 2021-01-01 DOI: 10.1504/ijcbdd.2021.117184
Sachin Kumar, Shivali Panwar, M. Sharma
{"title":"Genes to drug: an in-silico approach to design a drug for Huntington disease (HD) in Homo sapiens","authors":"Sachin Kumar, Shivali Panwar, M. Sharma","doi":"10.1504/ijcbdd.2021.117184","DOIUrl":"https://doi.org/10.1504/ijcbdd.2021.117184","url":null,"abstract":"","PeriodicalId":13612,"journal":{"name":"Int. J. Comput. Biol. Drug Des.","volume":"7 1","pages":"190-201"},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87588026","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: 2
The stock assessment of Aristeus Antennatus between a protected fishing area and a free access area 渔捞保护区与自由捕捞区之间的大菱鲆种群评估
Int. J. Comput. Biol. Drug Des. Pub Date : 2021-01-01 DOI: 10.1504/ijcbdd.2021.10045825
Youssef EL FOUTAYENI, Nossaiba Baba, N. Achtaich, I. Agmour
{"title":"The stock assessment of Aristeus Antennatus between a protected fishing area and a free access area","authors":"Youssef EL FOUTAYENI, Nossaiba Baba, N. Achtaich, I. Agmour","doi":"10.1504/ijcbdd.2021.10045825","DOIUrl":"https://doi.org/10.1504/ijcbdd.2021.10045825","url":null,"abstract":"","PeriodicalId":13612,"journal":{"name":"Int. J. Comput. Biol. Drug Des.","volume":"1 1","pages":"447-456"},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83564062","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: 1
Anti-mycobacterial compound from an endangered medicinal plant Curcuma aeruginosa and identification of its probable targets using in silico method 濒危药用植物铜绿姜黄抗分枝杆菌化合物及其可能靶点的计算机识别
Int. J. Comput. Biol. Drug Des. Pub Date : 2021-01-01 DOI: 10.1504/ijcbdd.2021.10045830
Sneha Manthattil Vysyan, Arundoss Gangadharan, Sujina Kappadan, Sadasivan Chittalakkottu
{"title":"Anti-mycobacterial compound from an endangered medicinal plant Curcuma aeruginosa and identification of its probable targets using in silico method","authors":"Sneha Manthattil Vysyan, Arundoss Gangadharan, Sujina Kappadan, Sadasivan Chittalakkottu","doi":"10.1504/ijcbdd.2021.10045830","DOIUrl":"https://doi.org/10.1504/ijcbdd.2021.10045830","url":null,"abstract":"","PeriodicalId":13612,"journal":{"name":"Int. J. Comput. Biol. Drug Des.","volume":"29 1","pages":"481-509"},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80441908","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, ADME and toxicity study of some chemical and natural plant based drugs against COVID-19 main protease 一些化学药物和天然植物药物对COVID-19主要蛋白酶的分子对接、ADME和毒性研究
Int. J. Comput. Biol. Drug Des. Pub Date : 2021-01-01 DOI: 10.1504/IJCBDD.2021.114099
K. Sarkar, R. Das
{"title":"Molecular docking, ADME and toxicity study of some chemical and natural plant based drugs against COVID-19 main protease","authors":"K. Sarkar, R. Das","doi":"10.1504/IJCBDD.2021.114099","DOIUrl":"https://doi.org/10.1504/IJCBDD.2021.114099","url":null,"abstract":"In view of the non-availability of any secure vaccine for COVID-19 caused by SARS-CoV-2, scientists around the world have been running to develop potential inhibitors against SARS-CoV-2 The present study helps us to identify and screen best phytochemicals (chemical drugs or plant based compounds) as potent inhibitors against COVID-19 In this study, we have measured the virtual interactions of COVID-19 main protease (PDB: 6LU7) with lung cancer, bronchitis and blood thinner drugs as well as some natural plant based compounds Best docking results have been considered on the basis of disulfiram, tideglusib and shikonin Absorption, distribution, metabolism and excretion (ADME) and toxicity are also predicted for these compounds From this study, we will expect these drugs to undergo validation in human clinical trials to use as promising candidates for antiviral treatment with high potential to fight against COVID-19 © 2021 Inderscience Enterprises Ltd All rights reserved","PeriodicalId":13612,"journal":{"name":"Int. J. Comput. Biol. Drug Des.","volume":"23 1","pages":"43-63"},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91097291","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: 1
DSP techniques for protein coding region identification based on background noise and nonlinear phase delay reduction from period-3 spectrum using zero phased anti-notch filter and Savitzky-Golay (S-G) filter 基于背景噪声和基于零相位抗陷波滤波器和S-G滤波器的周期-3频谱非线性相位延迟的DSP蛋白质编码区识别技术
Int. J. Comput. Biol. Drug Des. Pub Date : 2021-01-01 DOI: 10.1504/ijcbdd.2021.10043847
Ashutosh Kumar Singh, V. K. Srivastava
{"title":"DSP techniques for protein coding region identification based on background noise and nonlinear phase delay reduction from period-3 spectrum using zero phased anti-notch filter and Savitzky-Golay (S-G) filter","authors":"Ashutosh Kumar Singh, V. K. Srivastava","doi":"10.1504/ijcbdd.2021.10043847","DOIUrl":"https://doi.org/10.1504/ijcbdd.2021.10043847","url":null,"abstract":"","PeriodicalId":13612,"journal":{"name":"Int. J. Comput. Biol. Drug Des.","volume":"32 1","pages":"343-363"},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73038190","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
Pharmacokinetic and molecular docking studies of natural plant compounds of Hibiscus sabdariffa to design antihypertensive compounds targeting AT2R 木芙蓉天然植物化合物的药动学与分子对接研究，设计靶向AT2R的降压药物
Int. J. Comput. Biol. Drug Des. Pub Date : 2021-01-01 DOI: 10.1504/IJCBDD.2021.114097
Bhanu Sharma
{"title":"Pharmacokinetic and molecular docking studies of natural plant compounds of Hibiscus sabdariffa to design antihypertensive compounds targeting AT2R","authors":"Bhanu Sharma","doi":"10.1504/IJCBDD.2021.114097","DOIUrl":"https://doi.org/10.1504/IJCBDD.2021.114097","url":null,"abstract":"","PeriodicalId":13612,"journal":{"name":"Int. J. Comput. Biol. Drug Des.","volume":"421 1","pages":"32-42"},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78120470","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
Conformers of a novel lipopeptide antibiotic, Kannurin inhibits SARS-Cov2 replication via interfering with RNA-dependent-RNA polymerase activation and function 一种新型脂肽抗生素的构象，Kannurin通过干扰rna依赖性rna聚合酶的激活和功能来抑制SARS-Cov2的复制
Int. J. Comput. Biol. Drug Des. Pub Date : 2021-01-01 DOI: 10.1504/ijcbdd.2021.10042390
H. S. Ali, P. Prajosh, K. Sreejith, M. Lakshmanan
{"title":"Conformers of a novel lipopeptide antibiotic, Kannurin inhibits SARS-Cov2 replication via interfering with RNA-dependent-RNA polymerase activation and function","authors":"H. S. Ali, P. Prajosh, K. Sreejith, M. Lakshmanan","doi":"10.1504/ijcbdd.2021.10042390","DOIUrl":"https://doi.org/10.1504/ijcbdd.2021.10042390","url":null,"abstract":"The key component 'nsp12' of RNA-dependent-RNA polymerase of Corona virus is considered as a primary target for drug intervention purposes. The broad spectrum antimicrobial lipopeptide Kannurin revealed favourable interactions against nsp12 in preliminary in silico experiment. Among the different target sites on nsp12 selected for docking study, the cyclic form of Kannurin was found to interact with the residues Phe 407, Leu 544 and Lys 511 present in the finger subdomain of nsp12 that are facilitating the binding of nsp7 and nsp8 cofactors. Hence it is proposed that Kannurin can act by inhibiting the binding of cofactors with nsp12 and ultimately leading to its inactivation. The second mechanism is by the interaction of linear form of Kannurin with the palm subdomain cavity, specifically with the residue Arg 555 that involved in receiving the incoming nucleotides during replication. The mechanism is closely related to the action of 'Remdesivir'.","PeriodicalId":13612,"journal":{"name":"Int. J. Comput. Biol. Drug Des.","volume":"385 1","pages":"251-260"},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77685381","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 neuroprotective properties of volatile constituents of grape (Vitis vinifera L.) seed extract against Parkinson's disease 葡萄(Vitis vinifera L.)种子提取物挥发性成分对帕金森病的神经保护作用
Int. J. Comput. Biol. Drug Des. Pub Date : 2021-01-01 DOI: 10.1504/IJCBDD.2021.115673
Venkatramanan Varadharajan
{"title":"In silico neuroprotective properties of volatile constituents of grape (Vitis vinifera L.) seed extract against Parkinson's disease","authors":"Venkatramanan Varadharajan","doi":"10.1504/IJCBDD.2021.115673","DOIUrl":"https://doi.org/10.1504/IJCBDD.2021.115673","url":null,"abstract":"","PeriodicalId":13612,"journal":{"name":"Int. J. Comput. Biol. Drug Des.","volume":"11 1","pages":"87-102"},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"72961753","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
Docking based screening of curcumin derivatives: a novel approach in the inhibition of tubercular DHFR 基于对接筛选姜黄素衍生物:抑制结核性DHFR的新方法
Int. J. Comput. Biol. Drug Des. Pub Date : 2021-01-01 DOI: 10.1504/ijcbdd.2021.10042394
S. Mujwar, K. Shah, J. Gupta, Alekh Gour
{"title":"Docking based screening of curcumin derivatives: a novel approach in the inhibition of tubercular DHFR","authors":"S. Mujwar, K. Shah, J. Gupta, Alekh Gour","doi":"10.1504/ijcbdd.2021.10042394","DOIUrl":"https://doi.org/10.1504/ijcbdd.2021.10042394","url":null,"abstract":"","PeriodicalId":13612,"journal":{"name":"Int. J. Comput. Biol. Drug Des.","volume":"18 1","pages":"297-314"},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75235951","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: 8
The spreading of covid-19 in India and its impact: a mathematical analysis 2019冠状病毒病在印度的传播及其影响:数学分析
Int. J. Comput. Biol. Drug Des. Pub Date : 2021-01-01 DOI: 10.1504/IJCBDD.2021.115677
Bibhatsu Kuiri, Bubai Dutta, Saikat Santra, Paulomi Mandal, Khaleda Mallick, A. Patra
{"title":"The spreading of covid-19 in India and its impact: a mathematical analysis","authors":"Bibhatsu Kuiri, Bubai Dutta, Saikat Santra, Paulomi Mandal, Khaleda Mallick, A. Patra","doi":"10.1504/IJCBDD.2021.115677","DOIUrl":"https://doi.org/10.1504/IJCBDD.2021.115677","url":null,"abstract":"The rapid spreading of the coronavirus in India and its behaviour for the near future has been studied and analysed as accurately as possible using the SEIR model as a fundamental tool. The official covid-19 data of infected and death cases in India upto 10th October, 2020 have been considered as raw data. The value of various parameters of the model is optimised by feeding the raw data in the simulation model. The various parameters are defined as infection rate, basic reproduction number, death rate, recovery time, exposure time, and other parameters to optimise the best fit model. The total population of India is considered 1.36 billion people. The simulation results that the number of recovered people will be 2.8 × 108 and number of deaths will be 4.2 × 106 after 800 days for the total population of India. In an ideal scenario, at the end of the pandemic total death count is expected to be of the order of 106 which is a big challenge.","PeriodicalId":13612,"journal":{"name":"Int. J. Comput. Biol. Drug Des.","volume":"98 1","pages":"130-137"},"PeriodicalIF":0.0,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77725361","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: 1
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