Functional and structural insights into novel DREB1A transcription factors in common wheat (Triticum aestivum L.): A molecular modeling approach.

Abstract:

:Triticum aestivum L. known as common wheat is one of the most important cereal crops feeding a large and growing population. Various environmental stress factors including drought, high salinity and heat etc. adversely affect wheat production in a significant manner. Dehydration-responsive element-binding (DREB1A) factors, a class of transcription factors (TF) play an important role in combating drought stress. It is known that DREB1A specifically interacts with the dehydration responsive elements (DRE/CRT) inducing expression of genes involved in environmental stress tolerance in plants. Despite its critical interplay in plants, the structural and functional aspects of DREB1A TF in wheat remain unresolved. Previous studies showed that wheat DREBs (DREB1 and DREB2) were isolated using various methods including yeast two-hybrid screens but no extensive structural models were reported. In this study, we made an extensive in silico study to gain insight into DREB1A TF and reported the location of novel DREB1A in wheat chromosomes. We inferred the three-dimensional structural model of DREB1A using homology modelling and further evaluated them using molecular dynamics(MD) simulations yielding refined modelled structures. Our biochemical function predictions suggested that the wheat DREB1A orthologs have similar biochemical functions and pathways to that of AtDREB1A. In conclusion, the current study presents a structural perspective of wheat DREB1A and helps in understanding the molecular basis for the mechanism of DREB1A in response to environmental stress.

journal_name

Comput Biol Chem

authors

Kumar A,Kumar S,Kumar U,Suravajhala P,Gajula MN

doi

10.1016/j.compbiolchem.2016.07.008

subject

Has Abstract

pub_date

2016-10-01 00:00:00

pages

217-226

eissn

1476-9271

issn

1476-928X

pii

S1476-9271(16)30198-0

journal_volume

64

pub_type

杂志文章
  • Synthesis, monoamine oxidase inhibitory activity and computational study of novel isoxazole derivatives as potential antiparkinson agents.

    abstract::Monoamine oxidase (MAO) enzymes are one of the most promising targets for the treatment of neurological disorders. A series of phenylisoxazole carbohydrazides was designed, synthesized and screened for both MAO-A and MAO-B inhibition using Amplex Red assays. None of the compounds inhibited the MAO-A activity while mos...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2019.01.012

    authors: Agrawal N,Mishra P

    更新日期:2019-04-01 00:00:00

  • Discovery of potential inhibitor against human acetylcholinesterase: a molecular docking and molecular dynamics investigation.

    abstract::Alzheimer's disease (AD) is a progressive neurodegenerative disease of central nervous system among elderly people. Human acetylcholinesterase (hAChE), an important enzyme in neuronal signaling, is responsible for the degradation of acetylcholine which in turn prevents the post synaptic signal transmissions. hAChE has...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2017.04.002

    authors: Singh SP,Gupta D

    更新日期:2017-06-01 00:00:00

  • Modelling the role of dual specificity phosphatases in herceptin resistant breast cancer cell lines.

    abstract:BACKGROUND:Breast cancer remains the most lethal type of cancer for women. A significant proportion of breast cancer cases are characterised by overexpression of the human epidermal growth factor receptor 2 protein (HER2). These cancers are commonly treated by Herceptin (Trastuzumab), but resistance to drug treatment f...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2019.03.018

    authors: Buiga P,Elson A,Tabernero L,Schwartz JM

    更新日期:2019-06-01 00:00:00

  • Signaling pathway impact analysis by incorporating the importance and specificity of genes (SPIA-IS).

    abstract::rlying biology of differentially expressed genes and proteins. Although various approaches have been proposed to identify cancer-related pathways, most of them only partially consider the influence of those differentially expressed genes, such as the gene numbers, their perturbation in the signaling transduction, and ...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2017.09.009

    authors: Fang H,Li X,Zan X,Shen L,Ma R,Liu W

    更新日期:2017-12-01 00:00:00

  • Computational insight into dengue virus NS2B-NS3 protease inhibition: A combined ligand- and structure-based approach.

    abstract::The NS2B-NS3 protease is essential for the replication process of Dengue Virus, which make it an attractive target for anti-virus drugs. Since a considerable number of NS2B-NS3 protease inhibitors have been reported so far, it is significant for the discovery of more effective antivirus compounds with the essential st...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2018.09.010

    authors: Chen J,Jiang H,Li F,Hu B,Wang Y,Wang M,Wang J,Cheng M

    更新日期:2018-12-01 00:00:00

  • Structure based pharmacophore study to identify possible natural selective PARP-1 trapper as anti-cancer agent.

    abstract::Inhibition of poly(ADP-ribose) polymerase-1 (PARP-1) has turned out an innovative approach for cancer therapy due to its involvement in DNA repair pathways. Although several potent PARP-1 inhibitors have been identified, they exhibit high toxicity, resistivity and diverse pharmacological profile in clinical trials, wh...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2019.04.018

    authors: Kumar C,P T V L,Arunachalam A

    更新日期:2019-06-01 00:00:00

  • Integrating pharmacophore mapping, virtual screening, density functional theory, molecular simulation towards the discovery of novel apolipoprotein (apoE ε4) inhibitors.

    abstract:AIM:An integrated protocol of virtual screening involving molecular docking, pharmacophore probing, and simulations was established to identify small novel molecules targeting crucial residues involved in the variant apoE ε4 to mimic its behavior as apoE2 thereby eliminating the amyloid plaque accumulation and facilita...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2018.12.013

    authors: Johari S,Sharma A,Sinha S,Das A

    更新日期:2019-04-01 00:00:00

  • Temperature effect on the structure and conformational fluctuations in two zinc knuckles from the mouse mammary tumor virus.

    abstract::Zinc fingers are small protein domains in which zinc plays a structural role, contributing to the stability of the zinc-peptide complex. Zinc fingers are structurally diverse and are present in proteins that perform a broad range of functions in various cellular processes, such as replication and repair, transcription...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2018.03.005

    authors: Nedjoua D,Krallafa AM

    更新日期:2018-06-01 00:00:00

  • Identification of possible siRNA molecules for TDP43 mutants causing amyotrophic lateral sclerosis: In silico design and molecular dynamics study.

    abstract::The DNA binding protein, TDP43 is a major protein involved in amyotrophic lateral sclerosis and other neurological disorders such as frontotemporal dementia, Alzheimer disease, etc. In the present study, we have designed possible siRNAs for the glycine rich region of tardbp mutants causing ALS disorder based on a syst...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2016.01.001

    authors: Bhandare VV,Ramaswamy A

    更新日期:2016-04-01 00:00:00

  • Spontaneous formation of annular structures observed in molecular dynamics simulations of polyglutamine peptides.

    abstract::Annular structures have been observed experimentally in aggregates of polyglutamine-containing proteins and other proteins associated with diseases of the brain. Here we report the observation of annular structures in molecular-level simulations of large systems of model polyglutamine peptides. A system of 24 polyglut...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2006.01.003

    authors: Marchut AJ,Hall CK

    更新日期:2006-06-01 00:00:00

  • Reprint of "Abstraction for data integration: Fusing mammalian molecular, cellular and phenotype big datasets for better knowledge extraction".

    abstract::With advances in genomics, transcriptomics, metabolomics and proteomics, and more expansive electronic clinical record monitoring, as well as advances in computation, we have entered the Big Data era in biomedical research. Data gathering is growing rapidly while only a small fraction of this data is converted to usef...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章,评审

    doi:10.1016/j.compbiolchem.2015.08.005

    authors: Rouillard AD,Wang Z,Ma'ayan A

    更新日期:2015-12-01 00:00:00

  • AROHap: An effective algorithm for single individual haplotype reconstruction based on asexual reproduction optimization.

    abstract::In this paper, a method for single individual haplotype (SIH) reconstruction using Asexual reproduction optimization (ARO) is proposed. Haplotypes, as a set of genetic variations in each chromosome, contain vital information such as the relationship between human genome and diseases. Finding haplotypes in diploid orga...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2017.12.005

    authors: Olyaee MH,Khanteymoori A

    更新日期:2018-02-01 00:00:00

  • Molecular dynamics-assisted pharmacophore modeling of caspase-3-isatin sulfonamide complex: Recognizing essential intermolecular contacts and features of sulfonamide inhibitor class for caspase-3 binding.

    abstract::The identification of isatin sulfonamide as a potent small molecule inhibitor of caspase-3 had fuelled the synthesis and characterization of the numerous sulfonamide class of inhibitors to optimize for potency. Recent works that relied on the ligand-based approaches have successfully shown the regions of optimizations...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2017.08.006

    authors: Kumar SP,Patel CN,Jha PC,Pandya HA

    更新日期:2017-12-01 00:00:00

  • New insights on gene regulation in archaea.

    abstract::Archaea represent an important and vast domain of life. This cellular domain includes a large diversity of organisms characterized as prokaryotes with basal transcriptional machinery similar to eukarya. In this work we explore the most recent findings concerning the transcriptional regulatory organization in archaeal ...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章,评审

    doi:10.1016/j.compbiolchem.2011.10.006

    authors: Tenorio-Salgado S,Huerta-Saquero A,Perez-Rueda E

    更新日期:2011-12-14 00:00:00

  • Interaction of zervamicin IIB with lipid bilayers. Molecular dynamics study.

    abstract::In this work we have studied the interaction of zervamicin IIB (ZrvIIB) with the model membranes of eukaryotes and prokaryotes using all-atom molecular dynamics. In all our simulations zervamicin molecule interacted only with lipid headgroups but did not penetrate the hydrophobic core of the bilayers. During the inter...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2010.12.005

    authors: Levtsova OV,Antonov MY,Naumenkova TV,Sokolova OS

    更新日期:2011-02-01 00:00:00

  • Simulating the Monty Hall problem in a DNA sequencing machine.

    abstract::The Monty Hall problem is a decision problem with an answer that is surprisingly counter-intuitive yet provably correct. Here we simulate and prove this decision in a high-throughput DNA sequencing machine, using a simple encoding. All possible scenarios are represented by DNA oligonucleotides, and gameplay decisions ...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2019.107122

    authors: Mamet N,Harari G,Zamir A,Bachelet I

    更新日期:2019-12-01 00:00:00

  • Tabu search algorithm for DNA sequencing by hybridization with isothermic libraries.

    abstract::In this paper, a problem of isothermic DNA sequencing by hybridization (SBH) is considered. In isothermic SBH a new type of oligonucleotide libraries is used. The library consists of oligonucleotides of different lengths depending on an oligonucleotide content. It is assumed that every oligonucleotide in such a librar...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2003.12.002

    authors: Błazewicz J,Formanowicz P,Kasprzak M,Markiewicz WT,Swiercz A

    更新日期:2004-02-01 00:00:00

  • Self-organizing map of gene regulatory networks for cell phenotypes during reprogramming.

    abstract::The induced pluripotent cells (iPSCs) are derived from somatic cells by reprogramming their genetic profiles. Such a process requires coordinated dynamic expression of hundreds of genes and proteins. As both deterministic and stochastic elements control the reprogramming process, it is not easy to have a way to reflec...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2011.05.002

    authors: Zhang L,Zheng Y,Li D,Zhong Y

    更新日期:2011-08-10 00:00:00

  • A pore creation in a triangular network model membrane.

    abstract::Membrane electroporation seems to be a useful method for delivery of biological active compounds into the cell. Although it is known that this phenomenon is sensitive to the electric field intensity, duration of the electric pulse and its shape, it is not fully understood. In some theoretical descriptions it is postul...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2008.02.001

    authors: Kubica K

    更新日期:2008-06-01 00:00:00

  • The anesthetic action of some polyhalogenated ethers-Monte Carlo method based QSAR study.

    abstract::Up to this date, there has been an ongoing debate about the mode of action of general anesthetics, which have postulated many biological sites as targets for their action. However, postoperative nausea and vomiting are common problems in which inhalational agents may have a role in their development. When a mode of ac...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2018.04.009

    authors: Golubović M,Lazarević M,Zlatanović D,Krtinić D,Stoičkov V,Mladenović B,Milić DJ,Sokolović D,Veselinović AM

    更新日期:2018-08-01 00:00:00

  • Semantically predicting protein functions based on protein functional connectivity.

    abstract:BACKGROUND:The current availability of public protein-protein interaction (PPI) databases which are usually modelled as PPI networks has led to the rapid development of protein function prediction approaches. The existing network-based prediction approaches mainly focus on the topological similarities between immediate...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2013.01.002

    authors: Zhu W,Hou J,Chen YP

    更新日期:2013-06-01 00:00:00

  • Identification of effective DNA barcodes for Triticum plants through chloroplast genome-wide analysis.

    abstract::The Egyptian flora is rich with a large number of Triticum plants, which are very difficult to discriminate between in the early developmental stages. This study assesses the significance of using two DNA Barcoding loci (matK and rbcL) in distinguishing between 18 different Triticum accessions in Egypt. We isolated an...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2017.09.003

    authors: Awad M,Fahmy RM,Mosa KA,Helmy M,El-Feky FA

    更新日期:2017-12-01 00:00:00

  • Aconitum and Delphinium sp. alkaloids as antagonist modulators of voltage-gated Na+ channels. AM1/DFT electronic structure investigations and QSAR studies.

    abstract::Early pharmacological studies of Aconitum and Delphinium sp. alkaloids suggested that these neurotoxins act at site 2 of voltage-gated Na(+) channel and allosterically modulate its function. Understanding structural requirements for these compounds to exhibit binding activity at voltage-gated Na(+) channel has been im...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2007.10.003

    authors: Turabekova MA,Rasulev BF,Levkovich MG,Abdullaev ND,Leszczynski J

    更新日期:2008-04-01 00:00:00

  • Drug-target interaction prediction by integrating multiview network data.

    abstract::Drug-target interaction (DTI) prediction is a challenging step in further drug repositioning, drug discovery and drug design. The advent of high-throughput technologies brings convenience to the development of DTI prediction methods. With the generation of a high number of data sets, many mathematical models and compu...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2017.03.011

    authors: Zhang X,Li L,Ng MK,Zhang S

    更新日期:2017-08-01 00:00:00

  • Patterns of cation binding to the aromatic amino acid R groups in Trp, Tyr, and Phe.

    abstract::Previous joint experimental and theoretical work demonstrates that typically soluble peptides will be rendered insoluble in the presence of saturated sodium ions in aqueous solution due to disruption of cation-π interactions between Trp and Lys. The present work utilizes quantum chemical methods including density func...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2017.12.009

    authors: Scherer SL,Stewart AL,Fortenberry RC

    更新日期:2018-02-01 00:00:00

  • Biochemical and computational insights of adenosine deaminase inhibition by Epigallocatechin gallate.

    abstract::Epigallocatechin gallate, a flavonoid from Camellia sinensis possess various pharmacological activities such as anticancer, antimicrobial and antioxidant etc. Adenosine deaminase, (ADA), is a key enzyme involved in the purine metabolism, the inhibitors of which is being considered as highly promising candidate for the...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2019.107111

    authors: K G A,C S S,J A,C S

    更新日期:2019-12-01 00:00:00

  • Pharmacoinformatics exploration of polyphenol oxidases leading to novel inhibitors by virtual screening and molecular dynamic simulation study.

    abstract::Polyphenol oxidases (PPOs)/tyrosinases are metal-dependent enzymes and known as important targets for melanogenesis. Although considerable attempts have been conducted to control the melanin-associated diseases by using various inhibitors. However, the exploration of the best anti-melanin inhibitor without side effect...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2017.02.012

    authors: Hassan M,Abbas Q,Ashraf Z,Moustafa AA,Seo SY

    更新日期:2017-06-01 00:00:00

  • An unusual 500,000 bases long oscillation of guanine and cytosine content in human chromosome 21.

    abstract::An oscillation with a period of around 500 kb in guanine and cytosine content (GC%) is observed in the DNA sequence of human chromosome 21. This oscillation is localized in the rightmost one-eighth region of the chromosome, from 43.5 Mb to 46.5 Mb. Five cycles of oscillation are observed in this region with six GC-ric...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2004.09.011

    authors: Li W,Holste D

    更新日期:2004-12-01 00:00:00

  • Characterizing the protonation states of the catalytic residues in apo and substrate-bound human T-cell leukemia virus type 1 protease.

    abstract::Human T-cell leukemia virus type 1 (HTLV-1) protease is an attractive target when developing inhibitors to treat HTLV-1 associated diseases. To study the catalytic mechanism and design novel HTLV-1 protease inhibitors, the protonation states of the two catalytic aspartic acid residues must be determined. Free energy s...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2015.04.002

    authors: Ma S,Vogt KA,Petrillo N,Ruhoff AJ

    更新日期:2015-06-01 00:00:00

  • Chromatographic and computational screening of anisotropic lipophilicity and pharmacokinetics of newly synthesized 1-aryl-3-ethyl-3-methylsuccinimides.

    abstract::The present study is focused on a series of newly synthesized 1-aryl-3-ethyl-3-methylsuccinimide derivatives, as potential anticonvulsants. The retention behavior of eleven succinimide derivatives was determined by using reversed phase high performance liquid chromatography (RP-HPLC) and reversed phase high performanc...

    journal_title:Computational biology and chemistry

    pub_type: 杂志文章

    doi:10.1016/j.compbiolchem.2019.107161

    authors: Kovačević S,Banjac MK,Podunavac-Kuzmanović S,Milošević N,Ćurčić J,Vulić J,Šeregelj V,Banjac N,Ušćumlić G

    更新日期:2020-02-01 00:00:00