Pub Date : 2021-01-01DOI: 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}
Pub Date : 2021-01-01DOI: 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}
{"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}
Pub Date : 2021-01-01DOI: 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}
Pub Date : 2021-01-01DOI: 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}
Pub Date : 2021-01-01DOI: 10.1504/ijcbdd.2021.10042390
H. S. Ali, P. Prajosh, K. Sreejith, M. Lakshmanan
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'.
{"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}
Pub Date : 2021-01-01DOI: 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}
Pub Date : 2021-01-01DOI: 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}
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.
{"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}
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