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Protein Analysis: From Sequence to Structure 蛋白质分析:从序列到结构
Q1 Biochemistry, Genetics and Molecular Biology Pub Date : 2021-01-01 DOI: 10.1007/978-981-33-6191-1_4
Jaykumar Jani, A. Pappachan
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引用次数: 0
Bioinformatics in Personalized Medicine 个性化医疗中的生物信息学
Q1 Biochemistry, Genetics and Molecular Biology Pub Date : 2021-01-01 DOI: 10.1007/978-981-33-6191-1_15
G. Krishnan, A. Joshi, V. Kaushik
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引用次数: 2
Soft Computing in Bioinformatics 生物信息学中的软计算
Q1 Biochemistry, Genetics and Molecular Biology Pub Date : 2021-01-01 DOI: 10.1007/978-981-33-6191-1_23
V. Srivastava
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引用次数: 0
Data Analysis and Classification of Autism Spectrum Disorder Using Principal Component Analysis. 用主成分分析法分析自闭症谱系障碍的数据及分类。
Q1 Biochemistry, Genetics and Molecular Biology Pub Date : 2020-01-07 eCollection Date: 2020-01-01 DOI: 10.1155/2020/3407907
Ammar I Shihab, Faten A Dawood, Ali H Kashmar

Autism spectrum disorder (ASD) is an early developmental disorder characterized by mutation of enculturation associated with attention deficit disorder in the visual perception of emotional expressions. An estimated one in more than 100 people has autism. Autism affects almost four times as many boys than girls. Data analysis and classification of ASD is still challenging due to unsolved issues arising from many severity levels and range of signs and symptoms. To understanding the functions which involved in autism, neuroscience technology analyzed responses to stimuli of autistic audio and video. The study focuses on analyzing the data set of adults and children with ASD using practical component analysis method. To satisfy this aim, the proposed method consists of three main stages including: (1) data set preparation, (2) Data analysis, and (3) Unsupervised Classification. The experimental results were performed to classify adults and children with ASD. The classification results in adults give a sensitivity of 78.6% and specificity of 82.47%, while the classification results in children give a sensitivity of 87.5% and specificity of 95.7%.

自闭症谱系障碍(Autism spectrum disorder, ASD)是一种早期发育障碍,其特征是与情绪表达视觉感知中的注意缺陷障碍相关的文化适应突变。据估计,每100人中就有1人患有自闭症。受自闭症影响的男孩几乎是女孩的四倍。由于许多严重程度和体征和症状范围未解决的问题,ASD的数据分析和分类仍然具有挑战性。为了了解自闭症所涉及的功能,神经科学技术分析了自闭症音频和视频的刺激反应。本研究主要采用实用成分分析法对成人和儿童ASD的数据集进行分析。为了实现这一目标,本文提出的方法包括三个主要阶段,包括:(1)数据集准备,(2)数据分析和(3)无监督分类。根据实验结果对成人和儿童ASD进行分类。成人分类结果敏感性为78.6%,特异性为82.47%,儿童分类结果敏感性为87.5%,特异性为95.7%。
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引用次数: 15
Peptide-Protein Interaction Studies of Antimicrobial Peptides Targeting Middle East Respiratory Syndrome Coronavirus Spike Protein: An In Silico Approach 针对中东呼吸综合征冠状病毒刺突蛋白的抗菌肽的肽-蛋白相互作用研究:一种计算机方法
Q1 Biochemistry, Genetics and Molecular Biology Pub Date : 2019-07-01 DOI: 10.1155/2019/6815105
Sabeena Mustafa, H. Balkhy, M. Gabere
There is no effective therapeutic or vaccine for Middle East Respiratory Syndrome and this study attempts to find therapy using peptide by establishing a basis for the peptide-protein interactions through in silico docking studies for the spike protein of MERS-CoV. The antimicrobial peptides (AMPs) were retrieved from the antimicrobial peptide database (APD3) and shortlisted based on certain important physicochemical properties. The binding mode of the shortlisted peptides was measured based on the number of clusters which forms in a protein-peptide docking using Piper. As a result, we identified a list of putative AMPs which binds to the spike protein of MERS-CoV, which may be crucial in providing the inhibitory action. It is observed that seven putative peptides have good binding score based on cluster size cutoff of 208. We conclude that seven peptides, namely, AP00225, AP00180, AP00549, AP00744, AP00729, AP00764, and AP00223, could possibly have binding with the active site of the MERS-CoV spike protein. These seven AMPs could serve as a therapeutic option for MERS and enhance its treatment outcome.
中东呼吸综合征没有有效的治疗方法或疫苗,本研究试图通过对MERS-CoV刺突蛋白的硅对接研究,为肽-蛋白相互作用建立基础,寻找利用肽的治疗方法。抗菌肽(AMPs)从抗菌肽数据库(APD3)中检索,并根据某些重要的物理化学性质入围。候选肽的结合模式是基于使用Piper在蛋白质-肽对接中形成的簇的数量来测量的。因此,我们确定了一系列假定的与MERS-CoV刺突蛋白结合的amp,这可能是提供抑制作用的关键。观察到,基于簇大小截断值为208的7个假定肽具有良好的结合评分。结果表明,AP00225、AP00180、AP00549、AP00744、AP00729、AP00764和AP00223可能与MERS-CoV刺突蛋白的活性位点结合。这7种抗菌药物可作为MERS的治疗选择,提高其治疗效果。
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引用次数: 27
In Silico Screening of Aptamers Configuration against Hepatitis B Surface Antigen 抗乙型肝炎表面抗原适体结构的计算机筛选
Q1 Biochemistry, Genetics and Molecular Biology Pub Date : 2019-06-26 DOI: 10.1155/2019/6912914
Mohamad Zulkeflee Sabri, Azzmer Azzar Abdul Hamid, S. Hitam, Mohd. Zulkhairi Abdul Rahim
Aptamer has been long studied as a substitute of antibodies for many purposes. However, due to the exceeded length of the aptamers obtained in vitro, difficulties arise in its manipulation during its molecular conjugation on the matrix surfaces. Current study focuses on computational improvement for aptamers screening of hepatitis B surface antigen (HBsAg) through optimization of the length sequences obtained from SELEX. Three original aptamers with affinity against HBsAg were truncated into five short hairpin structured aptamers and their affinity against HBsAg was thoroughly studied by molecular docking, molecular dynamics (MD) simulation, and Molecular Mechanics Poisson-Boltzmann Surface Area (MMPBSA) method. The result shows that truncated aptamers binding on HBsAg “a” determinant region are stabilized by the dynamic H-bond formation between the active binding residues and nucleotides. Amino acids residues with the highest hydrogen bonds hydrogen bond interactions with all five aptamers were determined as the active binding residues and further characterized. The computational prediction of complexes binding will include validations through experimental assays in future studies. Current study will improve the current in vitro aptamers by minimizing the aptamer length for its easy manipulation.
适体作为抗体的替代品已被研究了很长时间。然而,由于体外获得的适体长度过长,在其在基质表面的分子偶联过程中出现了操作困难。目前的研究重点是通过优化SELEX获得的乙肝表面抗原(HBsAg)核酸适体筛选的长度序列来提高计算能力。通过分子对接、分子动力学(MD)模拟、分子力学泊松-玻尔兹曼表面积(MMPBSA)等方法,对3个具有HBsAg亲和力的原适体进行截断,得到5个短发夹结构适体,并对其对HBsAg的亲和力进行深入研究。结果表明,截断的适体结合在HBsAg“a”决定区,通过活性结合残基与核苷酸之间的动态氢键形成稳定。与所有5个适体氢键相互作用最高的氨基酸残基被确定为活性结合残基并进一步表征。在未来的研究中,复合物结合的计算预测将包括通过实验分析的验证。目前的研究将对现有的体外适体进行改进,尽量减少适体长度,使其易于操作。
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引用次数: 22
Novel Deleterious nsSNPs within MEFV Gene that Could Be Used as Diagnostic Markers to Predict Hereditary Familial Mediterranean Fever: Using Bioinformatics Analysis. MEFV基因内新的有害非单核苷酸多态性可作为预测遗传性家族性地中海热的诊断标记:应用生物信息学分析
Q1 Biochemistry, Genetics and Molecular Biology Pub Date : 2019-06-04 eCollection Date: 2019-01-01 DOI: 10.1155/2019/1651587
Mujahed I Mustafa, Tebyan A Abdelhameed, Fatima A Abdelrhman, Soada A Osman, Mohamed A Hassan

Background: Familial Mediterranean Fever (FMF) is the most common autoinflammatory disease (AID) affecting mainly the ethnic groups originating from Mediterranean basin. We aimed to identify the pathogenic SNPs in MEFV by computational analysis software.

Methods: We carried out in silico prediction of structural effect of each SNP using different bioinformatics tools to predict substitution influence on protein structure and function.

Result: 23 novel mutations out of 857 nsSNPs are found to have deleterious effect on the MEFV structure and function.

Conclusion: This is the first in silico analysis of MEFV gene to prioritize SNPs for further genetic mapping studies. After using multiple bioinformatics tools to compare and rely on the results predicted, we found 23 novel mutations that may cause FMF disease and it could be used as diagnostic markers for Mediterranean basin populations.

背景:家族性地中海热(FMF)是最常见的自身炎症性疾病(AID),主要影响地中海盆地地区的少数民族。我们的目的是通过计算分析软件鉴定MEFV的致病snp。方法:利用不同的生物信息学工具对每个SNP的结构效应进行计算机预测,预测替代对蛋白质结构和功能的影响。结果:857个非单核苷酸多态性中有23个突变对MEFV的结构和功能有不良影响。结论:这是MEFV基因的首次计算机分析,为进一步的遗传作图研究优先考虑snp。在使用多种生物信息学工具对预测结果进行比较和依赖后,我们发现了23个可能导致FMF疾病的新突变,并可作为地中海盆地人群的诊断标记。
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引用次数: 0
Gastroenterology Meets Machine Learning: Status Quo and Quo Vadis. 肠胃病学遇上机器学习:现状与未来。
Q1 Biochemistry, Genetics and Molecular Biology Pub Date : 2019-04-02 eCollection Date: 2019-01-01 DOI: 10.1155/2019/1870975
Amina Adadi, Safae Adadi, Mohammed Berrada

Machine learning has undergone a transition phase from being a pure statistical tool to being one of the main drivers of modern medicine. In gastroenterology, this technology is motivating a growing number of studies that rely on these innovative methods to deal with critical issues related to this practice. Hence, in the light of the burgeoning research on the use of machine learning in gastroenterology, a systematic review of the literature is timely. In this work, we present the results gleaned through a systematic review of prominent gastroenterology literature using machine learning techniques. Based on the analysis of 88 journal articles, we delimit the scope of application, we discuss current limitations including bias, lack of transparency, accountability, and data availability, and we put forward future avenues.

机器学习已从纯粹的统计工具过渡到现代医学的主要驱动力之一。在胃肠病学领域,这项技术正促使越来越多的研究依靠这些创新方法来处理与胃肠病学相关的关键问题。因此,鉴于机器学习在胃肠病学中的应用研究方兴未艾,对相关文献进行系统综述正当其时。在这项工作中,我们介绍了利用机器学习技术对著名消化内科文献进行系统综述的结果。基于对 88 篇期刊论文的分析,我们划定了应用范围,讨论了当前的局限性,包括偏见、缺乏透明度、问责制和数据可用性,并提出了未来的发展方向。
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引用次数: 0
Immunoinformatics Approach for Multiepitopes Vaccine Prediction against Glycoprotein B of Avian Infectious Laryngotracheitis Virus. 禽传染性喉气管炎病毒糖蛋白B多表位疫苗预测的免疫信息学方法
Q1 Biochemistry, Genetics and Molecular Biology Pub Date : 2019-03-18 eCollection Date: 2019-01-01 DOI: 10.1155/2019/1270485
Sumaia A Ali, Yassir A Almofti, Khoubieb A Abd-Elrahman

Infectious laryngotracheitis virus (ILTV) is a gallid herpesvirus type 1, a member of the genus Iltovirus. It causes an infection in the upper respiratory tract mainly trachea which results in significant economic losses in the poultry industry worldwide. Vaccination against ILTV produced latent infected carriers' birds, which become a source of virus transmission to nonvaccinated flocks. Thus this study aimed to design safe multiepitopes vaccine against glycoprotein B of ILT virus using immunoinformatic tools. Forty-four sequences of complete envelope glycoprotein B were retrieved from GenBank of National Center for Biotechnology Information (NCBI) and aligned for conservancy by multiple sequence alignment (MSA). Immune Epitope Database (IEDB) analysis resources were used to predict and analyze candidate epitopes that could act as a promising peptide vaccine. For B cell epitopes, thirty-one linear epitopes were predicted using Bepipred. However eight epitopes were found to be on both surface and antigenic epitopes using Emini surface accessibility and antigenicity, respectively. Three epitopes ( 190 KKLP 193 , 386 YSSTHVRS 393 , and 317 KESV 320 ) were proposed as B cell epitopes. For T cells several epitopes were interacted with MHC class I with high affinity and specificity, but the best recognized epitopes were 118 YVFNVTLYY 126 , 335 VSYKNSYHF 343 , and 622 YLLYEDYTF 630 . MHC-II binding epitopes, 301 FLTDEQFTI 309 , 277 FLEIANYQV 285 , and 743 IASFLSNPF 751 , were proposed as promising epitopes due to their high affinity for MHC-II molecules. Moreover the docked ligand epitopes from MHC-1 molecule exhibited high binding affinity with the receptors; BF chicken alleles (BF2 2101 and 0401) expressed by the lower global energy of the molecules. In this study nine epitopes were predicted as promising vaccine candidate against ILTV. In vivo and in vitro studies are required to support the effectiveness of these predicted epitopes as a multipeptide vaccine through clinical trials.

传染性喉气管炎病毒(ILTV)是一种1型瘿状疱疹病毒,是Iltovirus属的一员。它引起上呼吸道感染,主要是气管感染,给全世界的家禽业造成重大经济损失。针对ILTV的疫苗接种产生了潜伏的感染载体鸟,这成为病毒传播给未接种疫苗的鸡群的来源。因此,本研究旨在利用免疫信息学工具设计针对ILT病毒糖蛋白B的安全多表位疫苗。从美国国家生物技术信息中心(NCBI)的GenBank中检索了44条包膜糖蛋白B全序列,并通过多序列比对(MSA)进行比对。利用免疫表位数据库(Immune Epitope Database, IEDB)的分析资源对候选表位进行预测和分析。对于B细胞表位,使用Bepipred预测了31个线性表位。然而,利用Emini表面可及性和抗原性分别发现8个表位存在于表面和抗原表位上。3个表位(190 KKLP 193, 386 YSSTHVRS 393, 317 KESV 320)被提出作为B细胞表位。在T细胞中,有几个表位与MHC I类具有高亲和力和特异性,但识别最好的表位是118 YVFNVTLYY 126、335 VSYKNSYHF 343和622 YLLYEDYTF 630。MHC-II结合表位301 FLTDEQFTI 309, 277 FLEIANYQV 285和743 IASFLSNPF 751由于其对MHC-II分子的高亲和力而被认为是有希望的表位。此外,MHC-1分子对接的配体表位与受体表现出较高的结合亲和力;BF鸡等位基因(BF2 2101和0401)表达的分子整体能量较低。本研究预测了9个表位作为ILTV的候选疫苗。需要进行体内和体外研究,通过临床试验来支持这些预测表位作为多肽疫苗的有效性。
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引用次数: 17
Novel Deleterious nsSNPs within MEFV Gene that Could Be Used as Diagnostic Markers to Predict Hereditary Familial Mediterranean Fever: Using Bioinformatics Analysis MEFV基因内新的有害非单核苷酸多态性可作为预测遗传性家族性地中海热的诊断标记:应用生物信息学分析
Q1 Biochemistry, Genetics and Molecular Biology Pub Date : 2018-09-23 DOI: 10.1101/424796
Mujahed I. Mustafa, Tebyan A. Abdelhameed, F. A. Abdelrhman, Soada A. Osman, Mohamed A. Hassan
Background Familial Mediterranean Fever (FMF) is the most common auto inflammatory disease (AID) affecting mainly the ethnic groups originating from Mediterranean basin, we aimed to identify the pathogenic SNPs in MEFV by computational analysis software. Methods We carried out in silico prediction of structural effect of each SNP using different bioinformatics tools to predict substitution influence on protein structure and function. Result 23 novel mutations out of 857 nsSNPs that are found to be deleterious effect on the MEFV structure and function. Conclusion This is the first in silico analysis in MEFV gene to prioritize SNPs for further genetic mapping studies. After using multiple bioinformatics tools to compare and rely on the results predicted, we found 23 novel mutations that may cause FMF disease and it could be used as diagnostic markers for Mediterranean basin populations.
背景家族性地中海热(Familial Mediterranean Fever,FMF)是最常见的自身炎症性疾病,主要影响地中海盆地的少数民族。方法我们使用不同的生物信息学工具对每个SNP的结构效应进行了计算机预测,以预测取代对蛋白质结构和功能的影响。结果857个nsSNPs中发现23个新突变对MEFV的结构和功能有有害影响。结论这是首次对MEFV基因进行计算机分析,为进一步的基因定位研究确定SNPs的优先顺序。在使用多种生物信息学工具对预测结果进行比较和依赖后,我们发现了23种可能导致FMF疾病的新突变,它可以作为地中海盆地人群的诊断标志物。
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引用次数: 8
期刊
Advances in Bioinformatics
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