Multilayer precision-based screening of potential inhibitors targeting Mycobacterium tuberculosis acetate kinase using in silico approaches.
暂无分享,去创建一个
[1] Cathy H. Wu,et al. UniProt: the Universal Protein Knowledgebase in 2023 , 2022, Nucleic Acids Res..
[2] E. Azhar,et al. Repositioning of anti-dengue compounds against SARS-CoV-2 as viral polyprotein processing inhibitor , 2022, PloS one.
[3] Jose M. Duarte,et al. RCSB Protein Data bank: Tools for visualizing and understanding biological macromolecules in 3D , 2022, Protein science : a publication of the Protein Society.
[4] Rania Bouzeyen,et al. Therapeutic Vaccines for Tuberculosis: An Overview , 2022, Frontiers in Immunology.
[5] Jonathan E. Allen,et al. Accelerators for Classical Molecular Dynamics Simulations of Biomolecules , 2022, Journal of chemical theory and computation.
[6] V. Umashankar,et al. Deciphering the conformational transitions of LIMK2 active and inactive states to ponder specific druggable states through microsecond scale molecular dynamics simulation , 2022, Journal of Computer-Aided Molecular Design.
[7] Pooja,et al. Mycobacterium tuberculosis carbon and nitrogen metabolic fluxes , 2022, Bioscience Reports.
[8] Suhkmann Kim,et al. Regulation of the icl1 Gene Encoding the Major Isocitrate Lyase in Mycobacterium smegmatis , 2021, Journal of bacteriology.
[9] N. Mutharasappan,et al. Characterization of putative transcriptional regulator (PH0140) and its distal homologue. , 2021, Cellular signalling.
[10] X. Guan,et al. Metabolic Versatility of Mycobacterium tuberculosis during Infection and Dormancy , 2021, Metabolites.
[11] K. Bettenbrock,et al. The Impact of ackA, pta, and ackA-pta Mutations on Growth, Gene Expression and Protein Acetylation in Escherichia coli K-12 , 2020, Frontiers in Microbiology.
[12] Manikandan Jayaraman,et al. Structural insight into conformational dynamics of non-active site mutations in KasA: A Mycobacterium tuberculosis target protein. , 2019, Gene.
[13] W. Jiao,et al. Acetyl-CoA-mediated activation of Mycobacterium tuberculosis isocitrate lyase 2 , 2019, Nature Communications.
[14] J. Locasale,et al. Acetate Metabolism in Physiology, Cancer, and Beyond. , 2019, Trends in cell biology.
[15] J. Tyagi,et al. Cognate sensor kinase‐independent activation of Mycobacterium tuberculosis response regulator DevR (DosR) by acetyl phosphate: implications in anti‐mycobacterial drug design , 2019, Molecular microbiology.
[16] Jingpu Zhang,et al. In silico ADME and Toxicity Prediction of Ceftazidime and Its Impurities , 2019, Front. Pharmacol..
[17] Sangyoub Lee,et al. New Method for Constant- NPT Molecular Dynamics. , 2019, The journal of physical chemistry. A.
[18] Sanna P. Niinivehmas,et al. Suitability of MMGBSA for the selection of correct ligand binding modes from docking results , 2018, Chemical biology & drug design.
[19] H. Derendorf,et al. Mycobacterium tuberculosis Strains H37ra and H37rv have equivalent minimum inhibitory concentrations to most antituberculosis drugs , 2018, International journal of mycobacteriology.
[20] Sebastian M. Gygli,et al. Antimicrobial resistance in Mycobacterium tuberculosis: mechanistic and evolutionary perspectives , 2017, FEMS microbiology reviews.
[21] P. Lu,et al. Targeting Energy Metabolism in Mycobacterium tuberculosis, a New Paradigm in Antimycobacterial Drug Discovery , 2017, mBio.
[22] Xiaoyan Qian,et al. Modulation of Central Carbon Metabolism by Acetylation of Isocitrate Lyase in Mycobacterium tuberculosis , 2017, Scientific Reports.
[23] N. Bragazzi,et al. The history of tuberculosis: from the first historical records to the isolation of Koch's bacillus , 2017, Journal of preventive medicine and hygiene.
[24] Aman Kumar Sharma,et al. In silico characterization of hypothetical proteins obtained from Mycobacterium tuberculosis H37Rv , 2017, Network Modeling Analysis in Health Informatics and Bioinformatics.
[25] S. Choubey,et al. Identification of novel histone deacetylase 1 inhibitors by combined pharmacophore modeling, 3D-QSAR analysis, in silico screening and Density Functional Theory (DFT) approaches , 2016 .
[26] Ben M. Webb,et al. Comparative Protein Structure Modeling Using MODELLER , 2016, Current protocols in bioinformatics.
[27] C. Wittmann,et al. Acetate Dissimilation and Assimilation in Mycobacterium tuberculosis Depend on Carbon Availability , 2015, Journal of bacteriology.
[28] J. Ferry. Acetate Metabolism in Anaerobes from the Domain Archaea , 2015, Life.
[29] D. Warner. Mycobacterium tuberculosis metabolism. , 2015, Cold Spring Harbor perspectives in medicine.
[30] David Fox,et al. Increasing the structural coverage of tuberculosis drug targets. , 2015, Tuberculosis.
[31] G. Stock,et al. Principal component analysis of molecular dynamics: on the use of Cartesian vs. internal coordinates. , 2014, The Journal of chemical physics.
[32] Rajendra Kumar,et al. g_mmpbsa - A GROMACS Tool for High-Throughput MM-PBSA Calculations , 2014, J. Chem. Inf. Model..
[33] C. Ingram-Smith,et al. Direct detection of the acetate-forming activity of the enzyme acetate kinase. , 2011, Journal of visualized experiments : JoVE.
[34] Elena Papaleo,et al. Free-energy landscape, principal component analysis, and structural clustering to identify representative conformations from molecular dynamics simulations: the myoglobin case. , 2009, Journal of molecular graphics & modelling.
[35] J. Ferry,et al. Structural and Kinetic Analyses of Arginine Residues in the Active Site of the Acetate Kinase from Methanosarcina thermophila* , 2005, Journal of Biological Chemistry.
[36] Cathy H. Wu,et al. The Universal Protein Resource (UniProt) , 2004, Nucleic Acids Res..
[37] Mitsunori Ikeguchi,et al. Partial rigid‐body dynamics in NPT, NPAT and NPγT ensembles for proteins and membranes , 2004, J. Comput. Chem..
[38] Julie D Thompson,et al. Multiple Sequence Alignment Using ClustalW and ClustalX , 2003, Current protocols in bioinformatics.
[39] L. Riley,et al. Mycobacterium tuberculosis CDC1551 Is Resistant to Reactive Nitrogen and Oxygen Intermediates In Vitro , 2002, Infection and Immunity.
[40] A. Pym,et al. Molecular epidemiology of tuberculosis , 2002, European Respiratory Journal.
[41] James G. Ferry,et al. Urkinase: Structure of Acetate Kinase, a Member of the ASKHA Superfamily of Phosphotransferases , 2001, Journal of bacteriology.
[42] A. Danchin,et al. Catabolite Regulation of the pta Gene as Part of Carbon Flow Pathways in Bacillus subtilis , 1999, Journal of bacteriology.
[43] B. Prüß,et al. Acetyl phosphate and the phosphorylation of OmpR are involved in the regulation of the cell division rate in Escherichia coli , 1998, Archives of Microbiology.
[44] Christophe Geourjon,et al. SOPMA: significant improvements in protein secondary structure prediction by consensus prediction from multiple alignments , 1995, Comput. Appl. Biosci..
[45] E. Myers,et al. Basic local alignment search tool. , 1990, Journal of molecular biology.
[46] A. Sali,et al. Modeller: generation and refinement of homology-based protein structure models. , 2003, Methods in enzymology.
[47] Josep Ramón Goñi,et al. Molecular dynamics simulations: advances and applications , 2015, Advances and applications in bioinformatics and chemistry : AABC.