Pub Date : 2021-12-30DOI: 10.17807/orbital.v13i5.1655
G. Demets
{"title":"What is Expected from a Reviewer?","authors":"G. Demets","doi":"10.17807/orbital.v13i5.1655","DOIUrl":"https://doi.org/10.17807/orbital.v13i5.1655","url":null,"abstract":"","PeriodicalId":19680,"journal":{"name":"Orbital: The Electronic Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.6,"publicationDate":"2021-12-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47985504","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 : 2021-12-30DOI: 10.17807/orbital.v13i5.1625
V. A. Adole, Bapusonu Jagdale, R. H. Waghchaure
{"title":"Computational Chemistry: Sulfamic Acid Catalyzed PEG-400 Mediated Synthesis, Molecular Structure, HOMO–LUMO, UV-visible, Vibrational, and Reactivity Descriptors Analysis of 2-(Furan-2-yl)-1H-benzo[d]imidazole","authors":"V. A. Adole, Bapusonu Jagdale, R. H. Waghchaure","doi":"10.17807/orbital.v13i5.1625","DOIUrl":"https://doi.org/10.17807/orbital.v13i5.1625","url":null,"abstract":"","PeriodicalId":19680,"journal":{"name":"Orbital: The Electronic Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.6,"publicationDate":"2021-12-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46903402","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 : 2021-12-30DOI: 10.17807/orbital.v13i5.1597
Kawade Deepak Shivaji, S. R. Vaidya S. R, D. S. Kawade
{"title":"Novel Protocol for Synthesis of O,O-Dialkyl Monothiophospharic Acid Sodium Salt","authors":"Kawade Deepak Shivaji, S. R. Vaidya S. R, D. S. Kawade","doi":"10.17807/orbital.v13i5.1597","DOIUrl":"https://doi.org/10.17807/orbital.v13i5.1597","url":null,"abstract":"","PeriodicalId":19680,"journal":{"name":"Orbital: The Electronic Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.6,"publicationDate":"2021-12-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43339239","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 : 2021-10-05DOI: 10.17807/orbital.v13i4.1465
R. Naik
{"title":"Acoustical Studies of Molecular Interactions in the Solution of Streptomycin Drug at Different Temperatures and Concentrations","authors":"R. Naik","doi":"10.17807/orbital.v13i4.1465","DOIUrl":"https://doi.org/10.17807/orbital.v13i4.1465","url":null,"abstract":"","PeriodicalId":19680,"journal":{"name":"Orbital: The Electronic Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.6,"publicationDate":"2021-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47726643","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 : 2021-10-05DOI: 10.17807/orbital.v13i4.1632
S. Sumari, A. Santoso, Muhammad Roy Asrori
{"title":"A Review: Synthesis of Biodiesel from Low/Off Grade Crude Palm Oil on Pretreatment, Transesterification, and Characteristics","authors":"S. Sumari, A. Santoso, Muhammad Roy Asrori","doi":"10.17807/orbital.v13i4.1632","DOIUrl":"https://doi.org/10.17807/orbital.v13i4.1632","url":null,"abstract":"","PeriodicalId":19680,"journal":{"name":"Orbital: The Electronic Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.6,"publicationDate":"2021-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44687544","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 : 2021-10-05DOI: 10.17807/orbital.v13i4.1608
H. Hajji, F. En-nahli, I. Aanouz, H. Zaki, T. Lakhlifi, M. A. Ajana, M. Bouachrine
The purpose of the paper is to discuss the various methods and computational approaches, which are used in computer-aided drug design. For this reason, pyrimidine and azaindole derivatives have been used to study the inhibitory activity of CaMKKII. It is an enzyme that enters the brain to greatly reduce food from regulating the production of Ghrelin that is synthesized by the stomach and acts on the hypothalamus. The obtained results from different techniques such as the 3D-QSAR, molecular docking, and ADMET were applied to study series of new CaMKKII inhibitors of 23 molecules based on pyrimidine and azaindole derivatives. The CoMFA and CoMSIA models were used in 19 molecules in the training set that give high values of determination coefficient R-2 0.970 and 0.902 respectively, and significant values of Leave-One-Out cross-validation coefficient Q(2) 0.614 and 0.583 respectively. The predictive capacity of this model was examined by external validation though using a test set of four compounds with a predicted determination coefficient test R-ext(2) of 0.778 and 0.972 successively. The method of alignment adapted with the appropriate parameters gave credible models. The CoMFA and CoMSIA models produce the contour maps which were used to define a 3D-QSAR mode.
本文的目的是讨论计算机辅助药物设计中使用的各种方法和计算方法。因此，嘧啶和氮杂吲哚衍生物已被用于研究CaMKKII的抑制活性。它是一种进入大脑的酶，通过调节胃合成并作用于下丘脑的Ghrelin的产生，大大减少食物。将3D-QSAR、分子对接和ADMET等不同技术的结果应用于基于嘧啶和氮杂吲哚衍生物的23个分子的一系列新型CaMKKII抑制剂的研究。CoMFA和CoMSIA模型用于训练集中的19个分子，其确定系数R-2分别为0.970和0.902的高值，Leave One Out交叉验证系数Q（2）分别为0.614和0.583的显著值。该模型的预测能力通过外部验证进行了检验，通过使用四种化合物的测试集，预测确定系数测试R-ext（2）依次为0.778和0.972。与适当参数相适应的对准方法给出了可信的模型。CoMFA和CoMSIA模型产生用于定义3D-QSAR模式的等高线图。
{"title":"Catastrophic Collision Between Obesity and COVID-19 Have Evoked the Computational Chemistry for Research in Silico Design of New CaMKKII Inhibitors Against Obesity by Using 3D-QSAR, Molecular Docking, and ADMET","authors":"H. Hajji, F. En-nahli, I. Aanouz, H. Zaki, T. Lakhlifi, M. A. Ajana, M. Bouachrine","doi":"10.17807/orbital.v13i4.1608","DOIUrl":"https://doi.org/10.17807/orbital.v13i4.1608","url":null,"abstract":"The purpose of the paper is to discuss the various methods and computational approaches, which are used in computer-aided drug design. For this reason, pyrimidine and azaindole derivatives have been used to study the inhibitory activity of CaMKKII. It is an enzyme that enters the brain to greatly reduce food from regulating the production of Ghrelin that is synthesized by the stomach and acts on the hypothalamus. The obtained results from different techniques such as the 3D-QSAR, molecular docking, and ADMET were applied to study series of new CaMKKII inhibitors of 23 molecules based on pyrimidine and azaindole derivatives. The CoMFA and CoMSIA models were used in 19 molecules in the training set that give high values of determination coefficient R-2 0.970 and 0.902 respectively, and significant values of Leave-One-Out cross-validation coefficient Q(2) 0.614 and 0.583 respectively. The predictive capacity of this model was examined by external validation though using a test set of four compounds with a predicted determination coefficient test R-ext(2) of 0.778 and 0.972 successively. The method of alignment adapted with the appropriate parameters gave credible models. The CoMFA and CoMSIA models produce the contour maps which were used to define a 3D-QSAR mode.","PeriodicalId":19680,"journal":{"name":"Orbital: The Electronic Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.6,"publicationDate":"2021-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44326779","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 : 2021-10-05DOI: 10.17807/orbital.v13i4.1638
O. I. A. Cáceres, Timóteo Fernanda, Kristiane Fanti Del Pino Santos, Rafael Rodrigo Piva Vasconcelos, M. Martines, Juliana Jorge, H. Rashid
The coronavirus (SARS-CoV-2) emerged in December 2019 in Wuhan, China and by the end of April 2020, it spread to more than 200 countries worldwide. Particularly the USA, Brazil, Spain, Italy, France, Germany, UK, Turkey, Iran, and Russia were the most affected countries till December 2020. Currently, most of the researchers are in a continuous struggle to develop a vaccine or new drugs to combat Covid-19. There are more than 30 drug candidates including Western medicines, natural products, and traditional Chinese medicines, that have shown to exhibit some efficacy against this highly infectious virus. This review encompasses the potential efficacy of some key drugs recently tested against Covid-19. With the rapid spread of Covid-19 reaching a new level every day, there is an immediate need to find safe and effective measures to diagnose, treat, mitigate, and combat the disease. Looking at the alarming dimensions that the disease is acquiring, treatment strategies among the different drug systems are being investigated. Currently, clinical management includes infection prevention, control measures, and supportive care, including supplemental oxygen and mechanical ventilation when indicated. The pharmaceutical interventions evaluated for the treatment of Covid-19 include human immunoglobulin, interferons, chloroquine, hydroxychloroquine, arbidol, remdesivir, oseltamivir, favipiravir, carrimycin, methylprednisolone, bevacizumab, thalidomide, vitamin C, pyrodfenidone, darthviravir, bromexistone, ryrexavir, lopinavir, xiyanping, and traditional Chinese medicine. But still, the researchers are struggling to discover the most effective drug for the treatment of the current pandemic of Covid-19.
{"title":"Potential Drug Candidates in Clinical Trials for the Treatment of Covid-19: An Updated Overview","authors":"O. I. A. Cáceres, Timóteo Fernanda, Kristiane Fanti Del Pino Santos, Rafael Rodrigo Piva Vasconcelos, M. Martines, Juliana Jorge, H. Rashid","doi":"10.17807/orbital.v13i4.1638","DOIUrl":"https://doi.org/10.17807/orbital.v13i4.1638","url":null,"abstract":"The coronavirus (SARS-CoV-2) emerged in December 2019 in Wuhan, China and by the end of April 2020, it spread to more than 200 countries worldwide. Particularly the USA, Brazil, Spain, Italy, France, Germany, UK, Turkey, Iran, and Russia were the most affected countries till December 2020. Currently, most of the researchers are in a continuous struggle to develop a vaccine or new drugs to combat Covid-19. There are more than 30 drug candidates including Western medicines, natural products, and traditional Chinese medicines, that have shown to exhibit some efficacy against this highly infectious virus. This review encompasses the potential efficacy of some key drugs recently tested against Covid-19. With the rapid spread of Covid-19 reaching a new level every day, there is an immediate need to find safe and effective measures to diagnose, treat, mitigate, and combat the disease. Looking at the alarming dimensions that the disease is acquiring, treatment strategies among the different drug systems are being investigated. Currently, clinical management includes infection prevention, control measures, and supportive care, including supplemental oxygen and mechanical ventilation when indicated. The pharmaceutical interventions evaluated for the treatment of Covid-19 include human immunoglobulin, interferons, chloroquine, hydroxychloroquine, arbidol, remdesivir, oseltamivir, favipiravir, carrimycin, methylprednisolone, bevacizumab, thalidomide, vitamin C, pyrodfenidone, darthviravir, bromexistone, ryrexavir, lopinavir, xiyanping, and traditional Chinese medicine. But still, the researchers are struggling to discover the most effective drug for the treatment of the current pandemic of Covid-19.","PeriodicalId":19680,"journal":{"name":"Orbital: The Electronic Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.6,"publicationDate":"2021-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42303564","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 : 2021-10-05DOI: 10.17807/orbital.v13i4.1553
Maria do Socorro Mascarenhas Santos, L. Mueller, M. Batistote, C. Cardoso
{"title":"Evaluation of Thermal Stress in Saccharomyces cerevisiae Concerning Ethanol Production and Assimilation of Amino Acids in Saccharine Substrate","authors":"Maria do Socorro Mascarenhas Santos, L. Mueller, M. Batistote, C. Cardoso","doi":"10.17807/orbital.v13i4.1553","DOIUrl":"https://doi.org/10.17807/orbital.v13i4.1553","url":null,"abstract":"","PeriodicalId":19680,"journal":{"name":"Orbital: The Electronic Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.6,"publicationDate":"2021-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46877888","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 : 2021-10-05DOI: 10.17807/orbital.v13i4.1617
Â. D. G. L. C. Costa, Cleber Pinto da Silva, Danilo Gabriel dos Santos Matos, Carlos R. Pedroso, C. M. Vidal, J. B. de Souza, S. X. de Campos
{"title":"Post-treatment of Anaerobic Reactor Effluent by Double Filtration with Gravel and Clinoptilolite and Ozone Disinfection","authors":"Â. D. G. L. C. Costa, Cleber Pinto da Silva, Danilo Gabriel dos Santos Matos, Carlos R. Pedroso, C. M. Vidal, J. B. de Souza, S. X. de Campos","doi":"10.17807/orbital.v13i4.1617","DOIUrl":"https://doi.org/10.17807/orbital.v13i4.1617","url":null,"abstract":"","PeriodicalId":19680,"journal":{"name":"Orbital: The Electronic Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.6,"publicationDate":"2021-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47278664","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 : 2021-10-05DOI: 10.17807/orbital.v13i4.1607
R. Djebaili, N. Melkemi, S. Kenouche, I. Daoud, M. Bouachrine, H. Hazhazi, Toufik Salah
{"title":"Combined Conceptual-DFT, Quantitative MEP Analysis, and Molecular Docking Study of Benzodiazepine Analogs","authors":"R. Djebaili, N. Melkemi, S. Kenouche, I. Daoud, M. Bouachrine, H. Hazhazi, Toufik Salah","doi":"10.17807/orbital.v13i4.1607","DOIUrl":"https://doi.org/10.17807/orbital.v13i4.1607","url":null,"abstract":"","PeriodicalId":19680,"journal":{"name":"Orbital: The Electronic Journal of Chemistry","volume":null,"pages":null},"PeriodicalIF":0.6,"publicationDate":"2021-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41387791","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}
京公网安备 11010802042870号
京ICP备2023020795号-1
扫码关注我们
求助内容：
应助结果提醒方式：