Pub Date : 2019-01-01DOI: 10.3844/ajbsp.2019.21.28
K. E. Kanouni, Yacine Benguerba
The solubility of a drug in water or in the blood represents the most desired parameter in medicine. Our aim is to obtain molecules with properties more effective than those of metoclopramide. In this work, two molecules with high solubility are constructed. Metoclopramide (a benzamide derivative) is a dopamine receptor antagonist used as an antiemetic drug. Its solubility in water is 200 mg/L at 25°C. In this work, we will develop two other molecules that have the same therapeutic activity of metoclopramide with a higher solubility in water, therefore in the blood, without affecting the other properties. The two molecules developed by molecular modeling with a chemical modification of the OH group of metoclopramide have a high solubility: approximately 3 times and 8 times that of metoclopramide. For the other physicochemical properties, there is a great similarity between the molecules. Thus, the two proposed molecules will have antiemetic activity, the second molecule will be more favorable because of its higher solubility and the number of HBA and HBD.
{"title":"The Development of New Molecules Having Antiemetic Activity Using Molecular Modeling","authors":"K. E. Kanouni, Yacine Benguerba","doi":"10.3844/ajbsp.2019.21.28","DOIUrl":"https://doi.org/10.3844/ajbsp.2019.21.28","url":null,"abstract":"The solubility of a drug in water or in the blood represents the most desired parameter in medicine. Our aim is to obtain molecules with properties more effective than those of metoclopramide. In this work, two molecules with high solubility are constructed. Metoclopramide (a benzamide derivative) is a dopamine receptor antagonist used as an antiemetic drug. Its solubility in water is 200 mg/L at 25°C. In this work, we will develop two other molecules that have the same therapeutic activity of metoclopramide with a higher solubility in water, therefore in the blood, without affecting the other properties. The two molecules developed by molecular modeling with a chemical modification of the OH group of metoclopramide have a high solubility: approximately 3 times and 8 times that of metoclopramide. For the other physicochemical properties, there is a great similarity between the molecules. Thus, the two proposed molecules will have antiemetic activity, the second molecule will be more favorable because of its higher solubility and the number of HBA and HBD.","PeriodicalId":11025,"journal":{"name":"Current Research in Bioinformatics","volume":"68 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75362544","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 : 2019-01-01DOI: 10.3844/ajbsp.2019.38.41
F. Bouldjennet, S. Bouaziz-Terrachet, M. Azzouz, R. Raache
Maturity Onset Diabetes of the Young (MODY) is a heterogeneous group of autosomal dominantly inherited, young-onset β-cell disorders that account for approximately 2% of non-insulin-dependent diabetics in Europe. MODY2 or GCK-MODY is caused by inactivating heterozygous mutations in the glucokinase. Linkage of MODY to the Arg85Trp GCK mutation, among Algerian diabetic patients has been established in our previous research. The main objective of this study is to strengthen the evidence for the pathogenicity of this mutation using bioinformatics tools. For this purpose, prediction of Arg85Trp mutation effect on glucokinase (PDB ID: 1V4T) stability was performed using I-Mutant 3.0, PoPMuSiC 3.1, DUET and mCSM web servers. Otherwise, structural analysis was performed after optimization of the native and the mutated structures (PDB ID: 1V4T). For that the steepest descent geometries optimization were applied using Nano Molecular Dynamics software (NAMD 2.12). Subsequently, interactions established between the native Arg85 or the mutated Trp85 and the surrounding residues were studied using Accelrys Discovery Studio Visualizer software. In silico analysis conducted through I-Mutant 3.0, PoPMuSiC 3.1, DUET and mCSM softwares, predicts the Arg85Trp as a destabilizing mutation. Structural modeling gives further evidence in favor of the pathogenicity of this mutation. Overall, our results corroborate with the previous metabolic and in silico studies which associate Arg85Trp mutation to MODY phenotype.
{"title":"In silico Assessment of the Arg85Trp Glucokinase Mutation Effects","authors":"F. Bouldjennet, S. Bouaziz-Terrachet, M. Azzouz, R. Raache","doi":"10.3844/ajbsp.2019.38.41","DOIUrl":"https://doi.org/10.3844/ajbsp.2019.38.41","url":null,"abstract":"Maturity Onset Diabetes of the Young (MODY) is a heterogeneous group of autosomal dominantly inherited, young-onset β-cell disorders that account for approximately 2% of non-insulin-dependent diabetics in Europe. MODY2 or GCK-MODY is caused by inactivating heterozygous mutations in the glucokinase. Linkage of MODY to the Arg85Trp GCK mutation, among Algerian diabetic patients has been established in our previous research. The main objective of this study is to strengthen the evidence for the pathogenicity of this mutation using bioinformatics tools. For this purpose, prediction of Arg85Trp mutation effect on glucokinase (PDB ID: 1V4T) stability was performed using I-Mutant 3.0, PoPMuSiC 3.1, DUET and mCSM web servers. Otherwise, structural analysis was performed after optimization of the native and the mutated structures (PDB ID: 1V4T). For that the steepest descent geometries optimization were applied using Nano Molecular Dynamics software (NAMD 2.12). Subsequently, interactions established between the native Arg85 or the mutated Trp85 and the surrounding residues were studied using Accelrys Discovery Studio Visualizer software. In silico analysis conducted through I-Mutant 3.0, PoPMuSiC 3.1, DUET and mCSM softwares, predicts the Arg85Trp as a destabilizing mutation. Structural modeling gives further evidence in favor of the pathogenicity of this mutation. Overall, our results corroborate with the previous metabolic and in silico studies which associate Arg85Trp mutation to MODY phenotype.","PeriodicalId":11025,"journal":{"name":"Current Research in Bioinformatics","volume":"14 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84472112","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 : 2019-01-01DOI: 10.3844/ajbsp.2019.55.61
Oulebsir-Mohandkaci Hakima, Benzina Farida, Khemili-Talbi Souad, M. Arezki, H. Fatma, Hadjouti Ryma
The use of bacteria in the control of insect pests is a form of biological control whose practice is still not widespread. It is in this context that the present work falls. It concerns the isolation, characterization and identification of local bacterial strains for the purpose of their use in the control of certain pests. Indeed, 20 bacteria were isolated from soil cultivated in the region of Boumerdes (center of Algeria) with a total of 21 bacterial strains isolated from Adrar region (Desert Algerian). After carrying out the efficacy tests against 2 insect pests; Migratory locust (Locusta migratoria) and wax moth (Galleria mellonella), 8 potentially interesting strains were identified based on their genetic traits. Molecular characterization of these strains was performed by isolation of DNA, PCR and sequencing of the 16S rRNA gene, followed by phylogenetic analysis. The rDNA16S sequences of the 8 strains named B1, B2, B3, B4, B5, B6, H1 and H2 were recorded in the EMBL/EBI database and their phylogenetic analysis revealed that they belong to the genera Bacillus, Pseudomonas, Enterobacter and Delftia with a very high percentage of similarity with Bacillus thuringiensis strains (NR_043403) (99%) for isolate B1, Bacillus weihenstephanensis (NR_024697) (99%) for isolate B2, Pseudomonas fragi (JCM5420) (99%) for isolates B3 and B4, Bacillus thuringiensis (CMBLBT-5) (99%) for isolate B4, Enterobacter ludwigii (EN-119) for B5, Bacillus thuringiensis (4916) (99%) for isolate H1 and Delftia lacustris (R-54734) (100%) for isolate H2.
{"title":"Phylogeny and Molecular Study of Some Entomopathogenic Rhizobacteria Isolated from Two Regions in Algeria","authors":"Oulebsir-Mohandkaci Hakima, Benzina Farida, Khemili-Talbi Souad, M. Arezki, H. Fatma, Hadjouti Ryma","doi":"10.3844/ajbsp.2019.55.61","DOIUrl":"https://doi.org/10.3844/ajbsp.2019.55.61","url":null,"abstract":"The use of bacteria in the control of insect pests is a form of biological control whose practice is still not widespread. It is in this context that the present work falls. It concerns the isolation, characterization and identification of local bacterial strains for the purpose of their use in the control of certain pests. Indeed, 20 bacteria were isolated from soil cultivated in the region of Boumerdes (center of Algeria) with a total of 21 bacterial strains isolated from Adrar region (Desert Algerian). After carrying out the efficacy tests against 2 insect pests; Migratory locust (Locusta migratoria) and wax moth (Galleria mellonella), 8 potentially interesting strains were identified based on their genetic traits. Molecular characterization of these strains was performed by isolation of DNA, PCR and sequencing of the 16S rRNA gene, followed by phylogenetic analysis. The rDNA16S sequences of the 8 strains named B1, B2, B3, B4, B5, B6, H1 and H2 were recorded in the EMBL/EBI database and their phylogenetic analysis revealed that they belong to the genera Bacillus, Pseudomonas, Enterobacter and Delftia with a very high percentage of similarity with Bacillus thuringiensis strains (NR_043403) (99%) for isolate B1, Bacillus weihenstephanensis (NR_024697) (99%) for isolate B2, Pseudomonas fragi (JCM5420) (99%) for isolates B3 and B4, Bacillus thuringiensis (CMBLBT-5) (99%) for isolate B4, Enterobacter ludwigii (EN-119) for B5, Bacillus thuringiensis (4916) (99%) for isolate H1 and Delftia lacustris (R-54734) (100%) for isolate H2.","PeriodicalId":11025,"journal":{"name":"Current Research in Bioinformatics","volume":"95 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"77088250","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 : 2019-01-01DOI: 10.3844/ajbsp.2019.14.17
Touati Abdelaziz, Mairi Assia
The aim of this study is to make comparison of IncL/M groups on basis of two genes candidates’ repA and excA genes. The sequences of 27 plasmids were compared using the neighbor-joining method. This method was used to construct a phylogenetic tree for the nucleotide sequences of two genes (repA and excA), using the program MEGA X software. The evolutionary distances were computed using the maximum composite likelihood method. The neighbor-joining method analysis showed different results based on the gene used for comparison. The repA gene was more accurate than excA gene to distinguish between different incL/M plasmids. This study suggested that IncL/M plasmids harboring different antibiotic resistance genes have evolved differently.
{"title":"Comparison of IncL/M Plasmids Using the Neighbor-Joining Method on Basis repA and excA Genes","authors":"Touati Abdelaziz, Mairi Assia","doi":"10.3844/ajbsp.2019.14.17","DOIUrl":"https://doi.org/10.3844/ajbsp.2019.14.17","url":null,"abstract":"The aim of this study is to make comparison of IncL/M groups on basis of two genes candidates’ repA and excA genes. The sequences of 27 plasmids were compared using the neighbor-joining method. This method was used to construct a phylogenetic tree for the nucleotide sequences of two genes (repA and excA), using the program MEGA X software. The evolutionary distances were computed using the maximum composite likelihood method. The neighbor-joining method analysis showed different results based on the gene used for comparison. The repA gene was more accurate than excA gene to distinguish between different incL/M plasmids. This study suggested that IncL/M plasmids harboring different antibiotic resistance genes have evolved differently.","PeriodicalId":11025,"journal":{"name":"Current Research in Bioinformatics","volume":"70 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86143450","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 : 2019-01-01DOI: 10.3844/ajbsp.2019.62.65
N. Hammoudi, Yacine Benguerba, W. Sobhi
This work aims at developing a reliable and predictive QSAR model which allows, on one hand, an exploration of the main molecular descriptors responsible for the inhibitory activity towards the Acetylcholinesterase enzyme and, on the other hand, predict the inhibitory activity of new compounds before testing them experimentally. This study involves a series of DL0410 and its 29 DL0410 derivatives. The Multiple Linear Regression (MLR) analysis is carried out to derive the QSAR model. The results indicate that the QSAR model is robust and possesses a high predictive capacity.
{"title":"QSAR Modeling of Thirty Active Compounds for the Inhibition of the Acetylcholinesterase Enzyme","authors":"N. Hammoudi, Yacine Benguerba, W. Sobhi","doi":"10.3844/ajbsp.2019.62.65","DOIUrl":"https://doi.org/10.3844/ajbsp.2019.62.65","url":null,"abstract":"This work aims at developing a reliable and predictive QSAR model which allows, on one hand, an exploration of the main molecular descriptors responsible for the inhibitory activity towards the Acetylcholinesterase enzyme and, on the other hand, predict the inhibitory activity of new compounds before testing them experimentally. This study involves a series of DL0410 and its 29 DL0410 derivatives. The Multiple Linear Regression (MLR) analysis is carried out to derive the QSAR model. The results indicate that the QSAR model is robust and possesses a high predictive capacity.","PeriodicalId":11025,"journal":{"name":"Current Research in Bioinformatics","volume":"27 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83609608","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 : 2019-01-01DOI: 10.3844/ajbsp.2019.42.45
Nesrine Sadaoui-Smadhi, S. Khemili-Talbi, Wadood Abdul, S. Toubal, W. Mokhtari, N. Benhabyles, K. Arab, Khettal Bachra, R. Fazal
In a continuation of our previous work for the exploration of novel enzyme inhibitors, molecular modeling was used to inspect the binding mode of perillaldehyde and D-limonene, the major compounds of essential oil of Algerian Ammodaucus leucotrichus into the active site pocket of cholinesterase (AChE and BuChE) and Monoamine Oxidase (MAO). The molecular docking was carried out using Molecular Operating Environment (MOE) software package. Docking analysis showed that this compounds (perilladehyde and D-limonene) can interact with both the Catalytic Active Site (CAS) of AChE, BuChE and MAO. For D-limonene, molecular docking showed favorable H-phi interaction with catalytic residue of AchE and BuChE. The perillaldehyde showed best interaction profile with BuChE as compared with compound D-Limonene. The best interaction between perilladehyde and monoamine oxidase was also revealed. This paper shows best correlation between the in vitro study and the in silico molecular docking study of anti-cholinesterase and anti-monoamine oxidase activities.
{"title":"In Silico Cholinesterase and Monoamine Oxidase Inhibitory Activities of Perillaldehyde and D-Limonene, Main Compounds of Essential Oil of Algerian Ammodaucus leucotrichus","authors":"Nesrine Sadaoui-Smadhi, S. Khemili-Talbi, Wadood Abdul, S. Toubal, W. Mokhtari, N. Benhabyles, K. Arab, Khettal Bachra, R. Fazal","doi":"10.3844/ajbsp.2019.42.45","DOIUrl":"https://doi.org/10.3844/ajbsp.2019.42.45","url":null,"abstract":"In a continuation of our previous work for the exploration of novel enzyme inhibitors, molecular modeling was used to inspect the binding mode of perillaldehyde and D-limonene, the major compounds of essential oil of Algerian Ammodaucus leucotrichus into the active site pocket of cholinesterase (AChE and BuChE) and Monoamine Oxidase (MAO). The molecular docking was carried out using Molecular Operating Environment (MOE) software package. Docking analysis showed that this compounds (perilladehyde and D-limonene) can interact with both the Catalytic Active Site (CAS) of AChE, BuChE and MAO. For D-limonene, molecular docking showed favorable H-phi interaction with catalytic residue of AchE and BuChE. The perillaldehyde showed best interaction profile with BuChE as compared with compound D-Limonene. The best interaction between perilladehyde and monoamine oxidase was also revealed. This paper shows best correlation between the in vitro study and the in silico molecular docking study of anti-cholinesterase and anti-monoamine oxidase activities.","PeriodicalId":11025,"journal":{"name":"Current Research in Bioinformatics","volume":"32 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88793589","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 human gene B4GALNT2 encodes an enzyme (β1,4-N-acetylgalactosaminyltransferase II) that controls the expression of the blood group Sda carbohydrate’s antigen. This gene is located in position 17q21,32 and consists of 11 exons. The characterization and understanding of genetic variation is a real challenge in human genetics, both for healthy individuals and diseased ones. The in silico study of the B4GALNT2 gene’s polymorphism using a bioinformatic methodology by means of analyzing various databases and open source web browsers has shown that this gene is characterized by a polymorphic profile that has a very large number of Cosmic SNPs associated with different types of cancer. The prediction of the 3D structure in silico is an important step to better understand the overall architecture of the B4GALNT2 protein. The chosen model this study is one of chondroitin synthase with a recovery percentage of 20.10% relative to the target sequence. Our findings suggest that these cosmic polymorphisms are at the origin of a cellular disorder responsible for the initiation, birth and proliferation of tumors. Bioinformatics has become an indispensable tool in identifying and predicting the function of the B4GALNT2 gene and its relation to cancer.
人类基因B4GALNT2编码一种酶(β1,4- n -乙酰半乳糖氨基转移酶II)，该酶控制血型Sda碳水化合物抗原的表达。该基因位于17q21,32位，由11个外显子组成。遗传变异的表征和理解是人类遗传学的一个真正的挑战，无论是对健康个体还是患病个体。利用生物信息学方法对B4GALNT2基因多态性进行的计算机研究，通过分析各种数据库和开源web浏览器，表明该基因具有多态性特征，该多态性具有大量与不同类型癌症相关的Cosmic snp。在计算机上预测三维结构是更好地了解B4GALNT2蛋白整体结构的重要一步。本研究选择的模型为软骨素合成酶模型，相对于目标序列的回收率为20.10%。我们的研究结果表明，这些宇宙多态性是负责肿瘤发生、产生和增殖的细胞紊乱的起源。生物信息学已成为鉴定和预测B4GALNT2基因功能及其与癌症关系的重要工具。
{"title":"The Relevance of Bioinformatic Tools in the Study of Polymorphisms of the B4GALNT2 Gene and its Association with Cancer","authors":"Eddaikra Atika, Haddouche Hayet, Touil-Boukoffa Chafia","doi":"10.3844/ajbsp.2019.29.33","DOIUrl":"https://doi.org/10.3844/ajbsp.2019.29.33","url":null,"abstract":"The human gene B4GALNT2 encodes an enzyme (β1,4-N-acetylgalactosaminyltransferase II) that controls the expression of the blood group Sda carbohydrate’s antigen. This gene is located in position 17q21,32 and consists of 11 exons. The characterization and understanding of genetic variation is a real challenge in human genetics, both for healthy individuals and diseased ones. The in silico study of the B4GALNT2 gene’s polymorphism using a bioinformatic methodology by means of analyzing various databases and open source web browsers has shown that this gene is characterized by a polymorphic profile that has a very large number of Cosmic SNPs associated with different types of cancer. The prediction of the 3D structure in silico is an important step to better understand the overall architecture of the B4GALNT2 protein. The chosen model this study is one of chondroitin synthase with a recovery percentage of 20.10% relative to the target sequence. Our findings suggest that these cosmic polymorphisms are at the origin of a cellular disorder responsible for the initiation, birth and proliferation of tumors. Bioinformatics has become an indispensable tool in identifying and predicting the function of the B4GALNT2 gene and its relation to cancer.","PeriodicalId":11025,"journal":{"name":"Current Research in Bioinformatics","volume":"25 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"74923203","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}
At the limits of life, hyper-saline aquatic ecosystems; Chott and Sebkha are a model of choice of extreme environments, housing a halophilic microflora that had to adapt to these conditions. In Algeria, these ecosystems are poorly studied. However, our study was carried out on the waters of Chott Tinsilt and Sebkha El Malah. The study of this microflora revealed the presence of a significant morphological, physiological and metabolic diversity. The molecular study allowed us to access to a phylogenetic affiliation including an Archean Species (ATS1) and 7 bacterial species (A1, A2, A3, A4, B1, B4, B5). The results showed that these isolates were related to the genera Haloferax (for the strain ATS1) and Halomonas (strains A1, A2 and A4), Staphylococcus (strain A3), Salinivibrio (strain B1), Planococcus (strain B4) and Halobacillus (strain B5). Most isolates produced hydrolases at high salt concentrations. The Production yields obtained are very promising for applications in the biotechnology and industrial microbiology.
在生命的极限，高盐的水生生态系统;Chott和Sebkha是选择极端环境的典范，居住着必须适应这些条件的嗜盐微生物群。在阿尔及利亚，对这些生态系统的研究很少。然而，我们的研究是在Chott tin淤泥和Sebkha El Malah水域进行的。对该菌群的研究表明，该菌群具有显著的形态、生理和代谢多样性。分子研究使我们能够获得包括太古宙物种(ATS1)和7种细菌物种(A1, A2, A3, A4, B1, B4, B5)的系统发育关系。结果表明，这些分离株分别与盐腐菌属(ATS1)、盐单胞菌属(A1、A2和A4)、葡萄球菌属(A3)、盐弧菌属(B1)、平坦球菌属(B4)和盐杆菌属(B5)有关。大多数分离株在高盐浓度下产生水解酶。所得产率在生物技术和工业微生物学方面具有广阔的应用前景。
{"title":"Diversity of Culturable Halophilic Archaea and Bacteria from Chott Tinsilt and El Malah Salt-Lake in Algeria","authors":"Akmoussi-Toumi Siham, Khemili-Talbi Souad, Kebbouche-Gana Salima, Lenchi Nesrine, Khelfaoui Mohamed Amine, Sayah Amna, Bouarab Ghania, Ferrioune Imen, M. Wafa, Najjari Afef","doi":"10.3844/ajbsp.2019.46.54","DOIUrl":"https://doi.org/10.3844/ajbsp.2019.46.54","url":null,"abstract":"At the limits of life, hyper-saline aquatic ecosystems; Chott and Sebkha are a model of choice of extreme environments, housing a halophilic microflora that had to adapt to these conditions. In Algeria, these ecosystems are poorly studied. However, our study was carried out on the waters of Chott Tinsilt and Sebkha El Malah. The study of this microflora revealed the presence of a significant morphological, physiological and metabolic diversity. The molecular study allowed us to access to a phylogenetic affiliation including an Archean Species (ATS1) and 7 bacterial species (A1, A2, A3, A4, B1, B4, B5). The results showed that these isolates were related to the genera Haloferax (for the strain ATS1) and Halomonas (strains A1, A2 and A4), Staphylococcus (strain A3), Salinivibrio (strain B1), Planococcus (strain B4) and Halobacillus (strain B5). Most isolates produced hydrolases at high salt concentrations. The Production yields obtained are very promising for applications in the biotechnology and industrial microbiology.","PeriodicalId":11025,"journal":{"name":"Current Research in Bioinformatics","volume":"42 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76244311","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 : 2019-01-01DOI: 10.3844/ajbsp.2019.18.20
Lemaoui Tarek, Hammoudi Nour El Houda, Benguerba Yacine, Attoui Ayoub
Molecular docking is a key instrument in structural molecular biology and computer-assisted drug design. The objective of ligand-protein docking is to expect the main binding mode(s) of a ligand with a protein of known three-dimensional structure. Effective docking methods search high-dimensional spaces effectively and finding a scoring function that correctly ranks candidate dockings (Morris et al., 2008). In this study molecular docking study was performed for 54 Acetylcholinesterase Inhibitors compounds.
分子对接是结构分子生物学和计算机辅助药物设计的重要手段。配体与蛋白质对接的目的是预测配体与已知三维结构的蛋白质的主要结合模式。有效的对接方法可以有效地搜索高维空间，并找到一个评分函数来正确地对候选对接进行排序(Morris et al.， 2008)。本研究对54种乙酰胆碱酯酶抑制剂进行了分子对接研究。
{"title":"Molecular Docking of New Active Compounds Towards the Acetylcholinesterase Enzyme","authors":"Lemaoui Tarek, Hammoudi Nour El Houda, Benguerba Yacine, Attoui Ayoub","doi":"10.3844/ajbsp.2019.18.20","DOIUrl":"https://doi.org/10.3844/ajbsp.2019.18.20","url":null,"abstract":"Molecular docking is a key instrument in structural molecular biology and computer-assisted drug design. The objective of ligand-protein docking is to expect the main binding mode(s) of a ligand with a protein of known three-dimensional structure. Effective docking methods search high-dimensional spaces effectively and finding a scoring function that correctly ranks candidate dockings (Morris et al., 2008). In this study molecular docking study was performed for 54 Acetylcholinesterase Inhibitors compounds.","PeriodicalId":11025,"journal":{"name":"Current Research in Bioinformatics","volume":"33 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"84280251","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 : 2019-01-01DOI: 10.3844/ajbsp.2019.34.37
Halla Belhoula, E. H. Mokrani, Abderrahmane Bensegueni, Djihane Bioud
Phosphodiesterase 10A (PDE 10A) is an effective therapeutic approach for treatments of Schizophrenia (SCZ). In order to identify in silico new potent PDE 10A inhibitors, molecular docking approach was used. In this context, the compound S235 was predicted to exhibit a high potential PDE 10A inhibitory activity among 369 compounds tested. The predicted binding energy of this compound was improved from -10.28 to -13.80 Kcal/mol by structural replacements of its chemical grouping. Finally, the proposed compound was predicted to have good ADMET properties.
{"title":"Highlight of New Phosphodiesterase 10A Inhibitors Using Molecular Docking","authors":"Halla Belhoula, E. H. Mokrani, Abderrahmane Bensegueni, Djihane Bioud","doi":"10.3844/ajbsp.2019.34.37","DOIUrl":"https://doi.org/10.3844/ajbsp.2019.34.37","url":null,"abstract":"Phosphodiesterase 10A (PDE 10A) is an effective therapeutic approach for treatments of Schizophrenia (SCZ). In order to identify in silico new potent PDE 10A inhibitors, molecular docking approach was used. In this context, the compound S235 was predicted to exhibit a high potential PDE 10A inhibitory activity among 369 compounds tested. The predicted binding energy of this compound was improved from -10.28 to -13.80 Kcal/mol by structural replacements of its chemical grouping. Finally, the proposed compound was predicted to have good ADMET properties.","PeriodicalId":11025,"journal":{"name":"Current Research in Bioinformatics","volume":"17 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2019-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73249172","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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