Structural deformability induced in proteins of potential interest associated with COVID-19 by binding of homologues present in ivermectin: Comparative study based in elastic networks models
María Lenin González-Paz, María Laura Hurtado-León, Carla Lossada, Francelys V Fernández-Materán, Joan Vera-Villalobos, Marcos Loroño, J L Paz, Laura Jeffreys, Instituto Ysaias J Alvarado
Journal of Molecular Liquids, doi:10.1016/j.molliq.2021.117284
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The Z-Score showed conformational fluctuations between free protein and lowenergy ligand-protein complexes. Starting from this model, it was observed that all the Avermectins-Protein complexes presented differences in the distances of their Cα atoms, as well as in their energetics at 100 ns of simulation and with respect to their corresponding free protein subjected to the same dynamic conditions. In ProSA-web, the most extreme Z-Score values were related to more dynamic and distant conformations of the free protein. This applies both for very negative values and for values very close to 0, since they tend to fall outside the Z-Score obtained from all the protein chains determined experimentally in the Protein Data Bank (PDB). In fact, the Z-Score for proteins such as the Multidrug ABC transporter (PDB: 2HYD) has been reported to be -8.29, which is in the range of native conformations. Whereas according to the ProSA-web results obtained for the homologous ABC transporter protein of multiple drugs (PDB: 1JSQ), the Z-Score of this model is −0.60, a value too high for a typical native structure [52] . In IMPα1, the complexes with the homologues presented the most distant conformational fluctuation from the free protein one with a Z-Score more negative than that obtained for the ligand-free protein, which suggests unfolding of this protein with both stereoisomers. On the contrary, although a similar trend towards unfolding against Mpro was predicted, especially with compound..
References
Ahmed, Rippmann, Barnickel, Gohlke, A normal modebased geometric simulation approach for exploring biologically relevant conformational transitions in proteins, Journal of chemical information and modeling,
doi:10.1021/ci100461kAtilgan, Durrell, Jernigan, Demirel, Keskin et al., Anisotropy of fluctuation dynamics of proteins with an elastic network model, Biophys. J,
doi:10.1016/S0006-3495Azam, Taban, Eid, Iqbal, Alam et al., An in-silico analysis of ivermectin interaction with potential SARS-CoV-2 targets and host nuclear importin α, Journal of Biomolecular Structure and Dynamics,
doi:10.1080/07391102.2020.1841028Bahar, Cheng, Lee, Kaya, Zhang, Structureencoded global motions and their role in mediating protein-substrate interactions, Biophysical Journal,
doi:10.1016/j.bpj.2015.06.004Bernardes, Fukuda, Da Silva, De Oliveira, De Barros et al., Comparative study of the interactions between fungal transcription factor nuclear localization sequences with mammalian and fungal importin-alpha, Scientific Reports,
doi:10.1038/s41598-020-58316-9Bhattacharya, Sharma, Patra, Ghosh, Sharma et al., A SARS-CoV-2 vaccine candidate: In-silico cloning and validation, Informatics in medicine unlocked,
doi:10.1016/j.imu.2020.100394Bope, Tong, Li, Lu, Fluctuation matching approach for elastic network model and structure-based model of biomacromolecules, Progress in Biophysics and Molecular Biology,
doi:10.1016/j.pbiomolbio.2016.12.006Calligari, Gerolin, Abergel, Polimeno, Decomposition of proteins into dynamic units from atomic cross-correlation functions, Journal of Chemical Theory and Computation,
doi:10.1021/acs.jctc.6b00702Chhetri, Chettri, Rai, Sinha, Brahman, Exploration of inhibitory action of Azo imidazole derivatives against COVID-19 main protease (M pro ): A computational study, Journal of molecular structure,
doi:10.1016/j.molstruc.2020.129178Culletta, Gulotta, Perricone, Zappalà, Almerico et al., Exploring the SARS-CoV-2 Proteome in the Search of Potential Inhibitors via Structure-Based Pharmacophore Modeling/Docking Approach, Computation,
doi:10.3390/computation8030077De Oliveira, Rocha, Paluch, Costa, Repurposing approved drugs as inhibitors of SARS-CoV-2 S-protein from molecular modeling and virtual screening, Journal of Biomolecular Structure and Dynamics,
doi:10.1080/07391102.2020.1772885Doruker, Atilgan, Bahar, Dynamics of proteins predicted by molecular dynamics simulations and analytical approaches: application to alphaamylase inhibitor, Proteins,
doi:10.1002/1097-0134(20000815Dubanevics, Mcleish, Computational analysis of dynamic allostery and control in the SARS-CoV-2 main protease, Journal of the Royal Society Interface,
doi:10.1098/rsif.2020.0591Elmezayen, Al-Obaidi, Şahin, Yelekçi, Drug repurposing for coronavirus (COVID-19): in silico screening of known drugs against coronavirus 3CL hydrolase and protease enzymes, Journal of Biomolecular Structure and Dynamics,
doi:10.1080/07391102.2020.1758791Emekli, Schneidman-Duhovny, Wolfson, Nussinov, Haliloglu, HingeProt: automated prediction of hinges in protein structures, Proteins: Structure, Function, and Bioinformatics,
doi:10.1002/prot.21613Fatoki, Ibraheem, Ogunyemi, Akinmoladun, Ugboko et al., Network analysis, sequence and structure dynamics of key proteins of coronavirus and human host, and molecular docking of selected phytochemicals of nine medicinal plants, Journal of Biomolecular Structure and Dynamics,
doi:10.1080/07391102.2020.1794971Felline, Seeber, Fanelli, webPSN v2. 0: a webserver to infer fingerprints of structural communication in biomacromolecules, Nucleic acids research,
doi:10.1093/nar/gkaa397Fleming, Fleming, HullRad: Fast calculations of folded and disordered protein and nucleic acid hydrodynamic properties, Biophysical journal,
doi:10.1016/j.bpj.2018.01.002González-Paz, Lossada, Fernández-Materán, Paz, Vera-Villalobos et al., Can Non-Steroidal Anti-inflammatory Drugs Affect the Interaction Between Receptor Binding Domain of SARS-COV-2 Spike and the Human ACE2 Receptor? A Computational Biophysical Study, Frontiers in Physics,
doi:10.3389/fphy.2020.587606González-Paz, Lossada, Moncayo, Romero, Paz et al., A Bioinformatics Study of Structural Perturbation of 3CL-Protease and the HR2-Domain of SARS-CoV-2 Induced by Synergistic Interaction with Ivermectins, Biointerface Research in Applied Chemistry,
doi:10.33263/BRIAC112.98139826Goyal, Goyal, Targeting the dimerization of the main protease of coronaviruses: a potential broad-spectrum therapeutic strategy, ACS Combinatorial Science,
doi:10.1021/acscombsci.0c00058Guedes, Barreto, Marinho, Krempser, Kuenemann et al., New machine learning and physics-based scoring functions for drug discovery, Scientific reports,
doi:10.1038/s41598-021-82410-1Guedes, Costa, Dos Santos, Karl, Rocha et al., Drug Design and Repurposing with DockThor-VS Web Server: Virtual Screening focusing on SARS-CoV-2
Gurung, In silico structure modelling of SARS-CoV-2 Nsp13 helicase and Nsp14 and repurposing of FDA approved antiviral drugs as dual inhibitors, Gene Reports,
doi:10.1016/j.genrep.2020.100860Halder, Dölker, Van, Gregor, Dickmanns et al., MD simulations and FRET reveal an environment-sensitive conformational plasticity of importin-β, Biophysical Journal,
doi:10.1016/j.bpj.2015.06.014Heidary, Gharebaghi, Ivermectin: a systematic review from antiviral effects to COVID-19 complementary regimen, The Journal of Antibiotics,
doi:10.1038/s41429-020-0336-zHeidary, Gharebaghi, Lateef, Mohammed, Alshmailawi et al., Antiviral Vector Effects of Ivermectin on COVID-19: An Update, Journal of Cellular & Molecular Anesthesia,
doi:10.22037/jcma.v6i1.33827Hollup, Saelensminde, Reuter, WEBnm@: a web application for normal mode analysis of proteins, BMC Bioinformatics,
doi:10.1186/1471-2105-6-52Hosseini, Chen, Xiao, Wang, Computational molecular docking and virtual screening revealed promising SARS-CoV-2 drugs, Precision Clinical Medicine,
doi:10.1093/pcmedi/pbab001Hu, Di Paola, Liang, Giuliani, Comparative study of elastic network model and protein contact network for protein complexes: the hemoglobin case, BioMed research international,
doi:10.1155/2017/2483264Jayaram, Bhushan, Shenoy, Narang, Bose et al., Bhageerath: an energy based web enabled computer software suite for limiting the search space of tertiary structures of small globular proteins, Nucleic Acids Research,
doi:10.1093/nar/gkl789Jia, Yan, Ren, Wu, Wang et al., Delicate structural coordination of the Severe Acute Respiratory Syndrome coronavirus Nsp13 upon ATP hydrolysis, Nucleic acids research,
doi:10.1093/nar/gkz409Kapoor, Ghorai, Kushwaha, Shukla, Aggarwal et al., Plausible mechanisms explaining the role of cucurbitacins as potential therapeutic drugs against coronavirus 2019, Informatics In Medicine Unlocked,
doi:10.1016/j.imu.2020.100484Kasahara, Terazawa, Itaya, Goto, Nakamura et al., myPresto/omegagene 2020: a molecular dynamics simulation engine for virtual-system coupled sampling, Biophysics and Physicobiology,
doi:10.2142/biophysico.BSJ-2020013Kow, Merchant, Mustafa, Hasan, The association between the use of ivermectin and mortality in patients with COVID-19: a metaanalysis, Pharmacological Reports,
doi:10.1007/s43440-021-00245-zLakhani, Thayer, Black, Beveridge, Spectral analysis of molecular dynamics simulations on PDZ: MD sectors, Journal of Biomolecular Structure and Dynamics,
doi:10.1080/07391102.2019Lewis, Chaudhuri, Alshamsi, Carayannopoulos, Dearness et al., The efficacy and safety of hydroxychloroquine for COVID-19 prophylaxis: A systematic review and metaanalysis of randomized trials, PloS one,
doi:10.1371/journal.pone.0244778Lin, Chou, Chang, Hsu, Chang, Correlation between dissociation and catalysis of SARS-CoV main protease, Archives of Biochemistry and Biophysics,
doi:10.1016/j.abb.2008.01.023López-Blanco, Aliaga, Quintana-Ortí, Chacón, iMODS: internal coordinates normal mode analysis server, Nucleic acids research,
doi:10.1093/nar/gku339Martin, Jans, Antivirals that target the host IMPα/β1-virus interface, Biochemical Society Transactions,
doi:10.1042/BST20200568Mirza, Froeyen, Structural elucidation of SARS-CoV-2 vital proteins: Computational methods reveal potential drug candidates against main protease, Nsp12 polymerase and Nsp13 helicase, Journal of Pharmaceutical Analysis,
doi:10.1016/j.jpha.2020.04.008Mitrousis, Olia, Walker-Kopp, Cingolani, Molecular basis for the recognition of snurportin 1 by importin β, Journal of Biological Chemistry,
doi:10.1074/jbc.M709093200Mosquera-Yuqui, Lopez-Guerra, Moncayo-Palacio, Targeting the 3CLpro and RdRp of SARS-CoV-2 with phytochemicals from medicinal plants of the Andean Region: molecular docking and molecular dynamics simulations, Journal of Biomolecular Structure and Dynamics,
doi:10.1080/07391102.2020.1835716Neupane, Karn, Mukeri, Pathak, Sharma et al., Molecular dynamics analysis of phytochemicals from Ageratina adenophora against COVID-19 main protease (Mpro) and human angiotensin-converting enzyme 2 (ACE2), Biocatalysis and Agricultural Biotechnology,
doi:10.1016/j.bcab.2021.101924Oany, Pervin, Moni, Pharmacoinformatics based elucidation and designing of potential inhibitors against Plasmodium falciparum to target importin α/β mediated nuclear importation, Infection, Genetics and Evolution,
doi:10.1016/j.meegid.2020.104699Panikar, Shoba, Arun, Sahayarayan, Nanthini et al., Essential oils as an effective alternative for the treatment of COVID-19: Molecular interaction analysis of protease (Mpro) with pharmacokinetics and toxicological properties, Journal of Infection and Public Health,
doi:10.1016/j.jiph.2020.12.037Ponzoni, Polles, Carnevale, Micheletti, SPECTRUS: A dimensionality reduction approach for identifying dynamical domains in protein complexes from limited structural datasets, Structure,
doi:10.1016/j.str.2015.05.022Pott-Junior, Bastos, Constantino, Da Cunha, De Melo et al., Use of ivermectin in the treatment of Covid-19: A pilot trial, Toxicology Reports,
doi:10.1016/j.toxrep.2021.03.003Rawal, Khurana, Sharma, Verma, Gupta et al., An extensive survey of molecular docking tools and their applications using text mining and deep curation strategies, PeerJ Preprints,
doi:10.7287/peerj.preprints.27538v1Santos, Guedes, Karl, Dardenne, Highly flexible ligand docking: benchmarking of the DockThor program on the LEADS-PEP protein-peptide data set, Journal of Chemical Information and Modeling,
doi:10.1021/acs.jcim.9b00905Schmith, Zhou, Lohmer, The approved dose of ivermectin alone is not the ideal dose for the treatment of COVID-19, Clinical Pharmacology & Therapeutics,
doi:10.1002/cpt.1889Seeber, Felline, Raimondi, Muff, Friedman et al., Wordom: a user-friendly program for the analysis of molecular structures, trajectories, and free energy surfaces, Journal of computational chemistry,
doi:10.1002/jcc.21688Shah, Chaple, Arora, Yende, Mehta et al., Prospecting for Cressa cretica to treat COVID-19 via in silico molecular docking models of the SARS-CoV-2, Journal of Biomolecular Structure and Dynamics,
doi:10.1080/07391102.2021.1872419Smith, Di Antonio, Bellucci, Thomas, Caporuscio et al., Contribution of the residue at position 4 within classical nuclear localization signals to modulating interaction with importins and nuclear targeting, Biochimica et Biophysica Acta Molecular Cell Research,
doi:10.1016/j.bbamcr.2018.05.006Sánchez-Tejeda, Sánchez-Ruiz, Salazar, Loza-Mejía, A definition of "multitargeticity": identifying potential multitarget and selective ligands through a vector analysis, Frontiers in chemistry,
doi:10.3389/fchem.2020.00176Thurakkal, Singh, Roy, Kar, Sadhukhan et al., An in-silico study on selected organosulfur compounds as potential drugs for SARS-CoV-2 infection via binding multiple drug targets, Chemical Physics Letters,
doi:10.1016/j.cplett.2020.138193Tiwari, Fuglebakk, Hollup, Skjaerven, Cragnolini et al., WEBnm@ v2. 0: Web server and services for comparing protein flexibility, BMC bioinformatics,
doi:10.1186/s12859-014-0427-6Tu, Mccuaig, Melino, Rawle, Le et al., Targeting novel LSD1-dependent ACE2 demethylation domains inhibits SARS-CoV-2 replication, Cell Discovery,
doi:10.1038/s41421-021-00279-wVerkhivker, Bouzida, Gehlhaar, Rejto, Arthurs et al., Deciphering common failures in molecular docking of ligand-protein complexes, Journal of computer-aided molecular design,
doi:10.1023/a:1008158231558Wada, Kanamori, Nakamura, Fukunishi, Selection of in silico drug screening results for G-protein-coupled receptors by using universal active probes, Journal of chemical information and modeling,
doi:10.1021/ci200236xWahedi, Ahmad, Abbasi, Stilbene-based natural compounds as promising drug candidates against COVID-19, Journal of Biomolecular Structure and Dynamics,
doi:10.1080/07391102.2020.1762743Yadav, Choudhury, Kumar, Bhatia, Virtual repurposing of ursodeoxycholate and chenodeoxycholate as lead candidates against SARS-Cov2-Envelope protein: A molecular dynamics investigation, Journal of Biomolecular Structure and Dynamics,
doi:10.1080/07391102.2020.1868339Yesilbag, Toker, Ates, Ivermectin also inhibits the replication of bovine respiratory viruses (BRSV, BPIV-3, BoHV-1, BCoV and BVDV) in vitro, Virus research,
doi:10.1016/j.virusres.2021.198384Yonezawa, Electrostatic properties of water models evaluated by a longrange potential based solely on the Wolf charge-neutral condition, Chemical Physics Letters,
doi:10.1016/j.cplett.2012.12.028{ 'indexed': {'date-parts': [[2024, 1, 14]], 'date-time': '2024-01-14T14:19:43Z', 'timestamp': 1705241983584},
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'J. (2020). Network analysis, sequence and structure dynamics of key '
'proteins of coronavirus and human host, and molecular docking of '
'selected phytochemicals of nine medicinal plants.Journal of Biomolecular '
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'complementary regimen',
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'article-title': 'A Bioinformatics Study of Structural Perturbation of 3CL-Protease and '
'the HR2-Domain of SARS-CoV-2 Induced by Synergistic Interaction with '
'Ivermectins',
'volume': '11',
'author': 'González-Paz',
'year': '2021',
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'Mahmood, D., Anwar, M.J., Khalilullah, H., Khan, M.U. (2020). An '
'in-silico analysis of ivermectin interaction with potential SARS-CoV-2 '
'targets and host nuclear importin α. Journal of Biomolecular Structure '
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'https://doi.org/10.1080/07391102.2020.1841028.',
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{ 'key': '10.1016/j.molliq.2021.117284_b0050',
'article-title': 'Repurposing approved drugs as inhibitors of SARS-CoV-2 S-protein from '
'molecular modeling and virtual screening',
'volume': '1–10',
'author': 'de Oliveira',
'year': '2020',
'journal-title': 'J. Biomol. Struct. Dyn.'},
{ 'key': '10.1016/j.molliq.2021.117284_b0055',
'article-title': 'Targeting the 3CLpro and RdRp of SARS-CoV-2 with phytochemicals from '
'medicinal plants of the Andean Region: molecular docking and molecular '
'dynamics simulations',
'volume': '1–14',
'author': 'Mosquera-Yuqui',
'year': '2020',
'journal-title': 'J. Biomol. Struct. Dyn.'},
{ 'key': '10.1016/j.molliq.2021.117284_b0060',
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'unstructured': 'Hosseini, M., Chen, W., Xiao, D., & Wang, C. (2020). Computational '
'molecular docking and virtual screening revealed promising SARS-CoV-2 '
'drugs. Precision Clinical Medicine, pbab001. DOI: '
'https://doi.org/10.1093/pcmedi/pbab001.',
'DOI': '10.26434/chemrxiv.12237995'},
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'article-title': 'webPSN v2. 0: a webserver to infer fingerprints of structural '
'communication in biomacromolecules',
'volume': '48',
'author': 'Felline',
'year': '2020',
'journal-title': 'Nucleic Acids Res.'},
{ 'issue': '7',
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'doi-asserted-by': 'crossref',
'first-page': '1604',
'DOI': '10.1021/ci100461k',
'article-title': 'A normal mode-based geometric simulation approach for exploring '
'biologically relevant conformational transitions in proteins',
'volume': '51',
'author': 'Ahmed',
'year': '2011',
'journal-title': 'J. Chem. Inf. Model.'},
{ 'issue': '3',
'key': '10.1016/j.molliq.2021.117284_b0075',
'doi-asserted-by': 'crossref',
'first-page': '512',
'DOI': '10.1002/1097-0134(20000815)40:3<512::AID-PROT180>3.0.CO;2-M',
'article-title': 'Dynamics of proteins predicted by molecular dynamics simulations and '
'analytical approaches: application to alpha-amylase inhibitor',
'volume': '40',
'author': 'Doruker',
'year': '2000',
'journal-title': 'Proteins'},
{ 'issue': '1',
'key': '10.1016/j.molliq.2021.117284_b0080',
'doi-asserted-by': 'crossref',
'first-page': '505',
'DOI': '10.1016/S0006-3495(01)76033-X',
'article-title': 'Anisotropy of fluctuation dynamics of proteins with an elastic network '
'model',
'volume': '80',
'author': 'Atilgan',
'year': '2001',
'journal-title': 'Biophys. J .'},
{ 'issue': '6',
'key': '10.1016/j.molliq.2021.117284_b0085',
'doi-asserted-by': 'crossref',
'first-page': '1183',
'DOI': '10.1002/jcc.21688',
'article-title': 'Wordom: a user-friendly program for the analysis of molecular '
'structures, trajectories, and free energy surfaces',
'volume': '32',
'author': 'Seeber',
'year': '2011',
'journal-title': 'J. Comput. Chem.'},
{ 'issue': '42',
'key': '10.1016/j.molliq.2021.117284_b0090',
'first-page': '423202',
'article-title': 'Normal mode analysis and applications in biological physics',
'volume': '22',
'author': 'Dykeman',
'year': '2010',
'journal-title': 'J. Phys.: Condens. Matter'},
{ 'issue': '4',
'key': '10.1016/j.molliq.2021.117284_b0095',
'doi-asserted-by': 'crossref',
'first-page': '1219',
'DOI': '10.1002/prot.21613',
'article-title': 'HingeProt: automated prediction of hinges in protein structures',
'volume': '70',
'author': 'Emekli',
'year': '2008',
'journal-title': 'Proteins Struct. Funct. Bioinf.'},
{ 'issue': 'W1',
'key': '10.1016/j.molliq.2021.117284_b0100',
'doi-asserted-by': 'crossref',
'first-page': 'W271',
'DOI': '10.1093/nar/gku339',
'article-title': 'iMODS: internal coordinates normal mode analysis server',
'volume': '42',
'author': 'López-Blanco',
'year': '2014',
'journal-title': 'Nucleic Acids Res.'},
{ 'issue': '1–3',
'key': '10.1016/j.molliq.2021.117284_b0105',
'doi-asserted-by': 'crossref',
'first-page': '42',
'DOI': '10.1016/j.theochem.2008.09.024',
'article-title': 'Normal mode analysis for proteins',
'volume': '898',
'author': 'Skjaerven',
'year': '2009',
'journal-title': 'J. Mol. Struct. (Thoechem)'},
{ 'issue': '52',
'key': '10.1016/j.molliq.2021.117284_b0110',
'article-title': 'WEBnm@: a web application for normal mode analysis of proteins',
'volume': '6',
'author': 'Hollup',
'year': '2005',
'journal-title': 'BMC Bioinf.'},
{ 'issue': '6',
'key': '10.1016/j.molliq.2021.117284_b0115',
'doi-asserted-by': 'crossref',
'first-page': '469',
'DOI': '10.1093/bfgp/els039',
'article-title': 'Protein structure networks',
'volume': '11',
'author': 'Greene',
'year': '2012',
'journal-title': 'Briefings in Functional Genomics'},
{ 'key': '10.1016/j.molliq.2021.117284_b0120',
'first-page': '1',
'article-title': 'Comparative study of elastic network model and protein contact network '
'for protein complexes: the hemoglobin case',
'volume': '2017',
'author': 'Hu',
'year': '2017',
'journal-title': 'Biomed Res. Int.'},
{ 'key': '10.1016/j.molliq.2021.117284_b0125',
'doi-asserted-by': 'crossref',
'first-page': '37',
'DOI': '10.1038/s41421-021-00279-w',
'article-title': 'Targeting novel LSD1-dependent ACE2 demethylation domains inhibits '
'SARS-CoV-2 replication',
'volume': '7',
'author': 'Tu',
'year': '2021',
'journal-title': 'Cell Discovery'},
{ 'issue': '2',
'key': '10.1016/j.molliq.2021.117284_b0130',
'doi-asserted-by': 'crossref',
'first-page': '277',
'DOI': '10.1016/j.bpj.2015.06.014',
'article-title': 'MD simulations and FRET reveal an environment-sensitive conformational '
'plasticity of importin-β',
'volume': '109',
'author': 'Halder',
'year': '2015',
'journal-title': 'Biophys. J .'},
{ 'issue': '8',
'key': '10.1016/j.molliq.2021.117284_b0135',
'doi-asserted-by': 'crossref',
'first-page': '1114',
'DOI': '10.1016/j.bbamcr.2018.05.006',
'article-title': 'Contribution of the residue at position 4 within classical nuclear '
'localization signals to modulating interaction with importins and '
'nuclear targeting',
'volume': '1865',
'author': 'Smith',
'year': '2018',
'journal-title': 'Biochim. Biophys. Acta, Mol. Cell. Res.'},
{ 'issue': '1',
'key': '10.1016/j.molliq.2021.117284_b0140',
'doi-asserted-by': 'crossref',
'first-page': '1458',
'DOI': '10.1038/s41598-020-58316-9',
'article-title': 'Comparative study of the interactions between fungal transcription '
'factor nuclear localization sequences with mammalian and fungal '
'importin-alpha',
'volume': '10',
'author': 'Bernardes',
'year': '2020',
'journal-title': 'Sci. Rep.'},
{ 'issue': '1',
'key': '10.1016/j.molliq.2021.117284_b0145',
'doi-asserted-by': 'crossref',
'first-page': '281',
'DOI': '10.1042/BST20200568',
'article-title': 'Antivirals that target the host IMPα/β1-virus interface',
'volume': '9',
'author': 'Martin',
'year': '2021',
'journal-title': 'Biochem. Soc. Trans.'},
{ 'key': '10.1016/j.molliq.2021.117284_b0150',
'doi-asserted-by': 'crossref',
'first-page': '138193',
'DOI': '10.1016/j.cplett.2020.138193',
'article-title': 'An in-silico study on selected organosulfur compounds as potential '
'drugs for SARS-CoV-2 infection via binding multiple drug targets',
'volume': '763',
'author': 'Thurakkal',
'year': '2021',
'journal-title': 'Chem. Phys. Lett.'},
{ 'issue': '3',
'key': '10.1016/j.molliq.2021.117284_b0155',
'doi-asserted-by': 'crossref',
'first-page': '77',
'DOI': '10.3390/computation8030077',
'article-title': 'Exploring the SARS-CoV-2 Proteome in the Search of Potential Inhibitors '
'via Structure-Based Pharmacophore Modeling/Docking Approach',
'volume': '8',
'author': 'Culletta',
'year': '2020',
'journal-title': 'Computation'},
{ 'key': '10.1016/j.molliq.2021.117284_b0160',
'doi-asserted-by': 'crossref',
'first-page': '100484',
'DOI': '10.1016/j.imu.2020.100484',
'article-title': 'Plausible mechanisms explaining the role of cucurbitacins as potential '
'therapeutic drugs against coronavirus 2019',
'volume': '21',
'author': 'Kapoor',
'year': '2020',
'journal-title': 'Inf. Med. Unlocked'},
{ 'key': '10.1016/j.molliq.2021.117284_b0165',
'first-page': '1',
'article-title': 'Prospecting for Cressa cretica to treat COVID-19 via in silico '
'molecular docking models of the SARS-CoV-2',
'volume': '15',
'author': 'Shah',
'year': '2021',
'journal-title': 'Journal of Biomolecular Structure and Dynamics'},
{ 'issue': '5',
'key': '10.1016/j.molliq.2021.117284_b0170',
'doi-asserted-by': 'crossref',
'first-page': '601',
'DOI': '10.1016/j.jiph.2020.12.037',
'article-title': 'Essential oils as an effective alternative for the treatment of '
'COVID-19: Molecular interaction analysis of protease (Mpro) with '
'pharmacokinetics and toxicological properties',
'volume': '14',
'author': 'Panikar',
'year': '2021',
'journal-title': 'Journal of Infection and Public Health'},
{ 'key': '10.1016/j.molliq.2021.117284_b0175',
'doi-asserted-by': 'crossref',
'first-page': '129178',
'DOI': '10.1016/j.molstruc.2020.129178',
'article-title': 'Exploration of inhibitory action of Azo imidazole derivatives against '
'COVID-19 main protease (Mpro): A computational study',
'volume': '1224',
'author': 'Chhetri',
'year': '2021',
'journal-title': 'J. Mol. Struct.'},
{ 'key': '10.1016/j.molliq.2021.117284_b0180',
'doi-asserted-by': 'crossref',
'first-page': '526',
'DOI': '10.3389/fphy.2020.587606',
'article-title': 'Can Non-Steroidal Anti-inflammatory Drugs Affect the Interaction '
'Between Receptor Binding Domain of SARS-COV-2 Spike and the Human ACE2 '
'Receptor? A Computational Biophysical Study',
'volume': '8',
'author': 'González-Paz',
'year': '2020',
'journal-title': 'Front. Phys.'},
{ 'key': '10.1016/j.molliq.2021.117284_b0185',
'doi-asserted-by': 'crossref',
'first-page': '101924',
'DOI': '10.1016/j.bcab.2021.101924',
'article-title': 'Molecular dynamics analysis of phytochemicals from Ageratina adenophora '
'against COVID-19 main protease (Mpro) and human angiotensin-converting '
'enzyme 2 (ACE2)',
'volume': '32',
'author': 'Neupane',
'year': '2021',
'journal-title': 'Biocatalysis and Agricultural Biotechnology'},
{ 'issue': '33',
'key': '10.1016/j.molliq.2021.117284_b0190',
'first-page': '1',
'article-title': 'Open babel: an open chemical toolbox',
'volume': '3',
'author': "O'Boyle",
'year': '2011',
'journal-title': 'J. Chem.'},
{ 'issue': '1',
'key': '10.1016/j.molliq.2021.117284_b0195',
'doi-asserted-by': 'crossref',
'first-page': '5543',
'DOI': '10.1038/s41598-021-84700-0',
'article-title': 'Drug Design and Repurposing with DockThor-VS Web Server: Virtual '
'Screening focusing on SARS-CoV-2 Therapeutic Targets and their '
'Non-Synonym Variants',
'volume': '11',
'author': 'Guedes',
'year': '2020',
'journal-title': 'Sci. Rep.'},
{ 'key': '10.1016/j.molliq.2021.117284_b0200',
'first-page': 'e27538v1',
'article-title': 'An extensive survey of molecular docking tools and their applications '
'using text mining and deep curation strategies',
'volume': '7',
'author': 'Rawal',
'year': '2019',
'journal-title': 'PeerJ Preprints'},
{ 'issue': '2',
'key': '10.1016/j.molliq.2021.117284_b0205',
'doi-asserted-by': 'crossref',
'first-page': '667',
'DOI': '10.1021/acs.jcim.9b00905',
'article-title': 'Highly flexible ligand docking: benchmarking of the DockThor program on '
'the LEADS-PEP protein–peptide data set',
'volume': '60',
'author': 'Santos',
'year': '2020',
'journal-title': 'Journal of Chemical Information and Modeling'},
{ 'issue': '4',
'key': '10.1016/j.molliq.2021.117284_b0210',
'doi-asserted-by': 'crossref',
'first-page': '605',
'DOI': '10.1590/S1415-47572004000400022',
'article-title': 'A genetic algorithm for the ligand-protein docking problem',
'volume': '27',
'author': 'Magalhães',
'year': '2004',
'journal-title': 'Genetics and Molecular Biology'},
{ 'issue': '3198',
'key': '10.1016/j.molliq.2021.117284_b0215',
'first-page': '1',
'article-title': 'New machine learning and physics-based scoring functions for drug '
'discovery',
'volume': '11',
'author': 'Guedes',
'year': '2021',
'journal-title': 'Sci. Rep.'},
{ 'issue': '8',
'key': '10.1016/j.molliq.2021.117284_b0220',
'doi-asserted-by': 'crossref',
'first-page': '731',
'DOI': '10.1023/A:1008158231558',
'article-title': 'Deciphering common failures in molecular docking of ligand-protein '
'complexes',
'volume': '14',
'author': 'Verkhivker',
'year': '2000',
'journal-title': 'J. Comput. Aided Mol. Des.'},
{ 'issue': '9',
'key': '10.1016/j.molliq.2021.117284_b0225',
'first-page': '3225',
'article-title': 'Stilbene-based natural compounds as promising drug candidates against '
'COVID-19',
'volume': '39',
'author': 'Wahedi',
'year': '2021',
'journal-title': 'J. Biomol. Struct. Dyn.'},
{ 'issue': '9',
'key': '10.1016/j.molliq.2021.117284_b0230',
'doi-asserted-by': 'crossref',
'first-page': '2398',
'DOI': '10.1021/ci200236x',
'article-title': 'Selection of in silico drug screening results for G-protein-coupled '
'receptors by using universal active probes',
'volume': '51',
'author': 'Wada',
'year': '2011',
'journal-title': 'J. Chem. Inf. Model.'},
{ 'issue': '4',
'key': '10.1016/j.molliq.2021.117284_b0235',
'doi-asserted-by': 'crossref',
'first-page': '1691',
'DOI': '10.1021/acs.chemrev.7b00305',
'article-title': 'Electrostatic interactions in protein structure, folding, binding, and '
'condensation',
'volume': '118',
'author': 'Zhou',
'year': '2018',
'journal-title': 'Chem. Rev.'},
{ 'key': '10.1016/j.molliq.2021.117284_b0240',
'doi-asserted-by': 'crossref',
'first-page': '308',
'DOI': '10.1016/j.cplett.2012.12.028',
'article-title': 'Electrostatic properties of water models evaluated by a long-range '
'potential based solely on the Wolf charge-neutral condition',
'volume': '556',
'author': 'Yonezawa',
'year': '2013',
'journal-title': 'Chem. Phys. Lett.'},
{ 'issue': '0',
'key': '10.1016/j.molliq.2021.117284_b0245',
'doi-asserted-by': 'crossref',
'first-page': '140',
'DOI': '10.2142/biophysico.BSJ-2020013',
'article-title': 'myPresto/omegagene 2020: a molecular dynamics simulation engine for '
'virtual-system coupled sampling',
'volume': '17',
'author': 'Kasahara',
'year': '2020',
'journal-title': 'Biophysics and Physicobiology'},
{ 'issue': '4',
'key': '10.1016/j.molliq.2021.117284_b0250',
'doi-asserted-by': 'crossref',
'first-page': '856',
'DOI': '10.1016/j.bpj.2018.01.002',
'article-title': 'HullRad: Fast calculations of folded and disordered protein and nucleic '
'acid hydrodynamic properties',
'volume': '114',
'author': 'Fleming',
'year': '2018',
'journal-title': 'Biophys. J .'},
{ 'issue': '21',
'key': '10.1016/j.molliq.2021.117284_b0255',
'doi-asserted-by': 'crossref',
'first-page': '6195',
'DOI': '10.1093/nar/gkl789',
'article-title': 'Bhageerath: an energy based web enabled computer software suite for '
'limiting the search space of tertiary structures of small globular '
'proteins',
'volume': '34',
'author': 'Jayaram',
'year': '2006',
'journal-title': 'Nucleic Acids Res.'},
{ 'issue': '8',
'key': '10.1016/j.molliq.2021.117284_b0260',
'doi-asserted-by': 'crossref',
'first-page': '2980',
'DOI': '10.1080/07391102.2020.1758791',
'article-title': 'Drug repurposing for coronavirus (COVID-19): in silico screening of '
'known drugs against coronavirus 3CL hydrolase and protease enzymes',
'volume': '39',
'author': 'Elmezayen',
'year': '2021',
'journal-title': 'J. Biomol. Struct. Dyn.'},
{ 'issue': '1',
'key': '10.1016/j.molliq.2021.117284_b0265',
'doi-asserted-by': 'crossref',
'first-page': '1',
'DOI': '10.1186/s12859-014-0427-6',
'article-title': 'WEBnm@ v2. 0: Web server and services for comparing protein flexibility',
'volume': '15',
'author': 'Tiwari',
'year': '2014',
'journal-title': 'BMC Bioinf.'},
{ 'issue': '8',
'key': '10.1016/j.molliq.2021.117284_b0270',
'doi-asserted-by': 'crossref',
'first-page': '1516',
'DOI': '10.1016/j.str.2015.05.022',
'article-title': 'SPECTRUS: A dimensionality reduction approach for identifying dynamical '
'domains in protein complexes from limited structural datasets',
'volume': '23',
'author': 'Ponzoni',
'year': '2015',
'journal-title': 'Structure'},
{ 'issue': '12',
'key': '10.1016/j.molliq.2021.117284_b0275',
'doi-asserted-by': 'crossref',
'first-page': '7877',
'DOI': '10.1074/jbc.M709093200',
'article-title': 'Molecular basis for the recognition of snurportin 1 by importin β',
'volume': '283',
'author': 'Mitrousis',
'year': '2008',
'journal-title': 'J. Biol. Chem.'},
{ 'issue': '12',
'key': '10.1016/j.molliq.2021.117284_b0280',
'doi-asserted-by': 'crossref',
'first-page': '6538',
'DOI': '10.1093/nar/gkz409',
'article-title': 'Delicate structural coordination of the Severe Acute Respiratory '
'Syndrome coronavirus Nsp13 upon ATP hydrolysis',
'volume': '47',
'author': 'Jia',
'year': '2019',
'journal-title': 'Nucleic Acids Res.'},
{ 'issue': '6',
'key': '10.1016/j.molliq.2021.117284_b0285',
'doi-asserted-by': 'crossref',
'first-page': '297',
'DOI': '10.1021/acscombsci.0c00058',
'article-title': 'Targeting the dimerization of the main protease of coronaviruses: a '
'potential broad-spectrum therapeutic strategy',
'volume': '22',
'author': 'Goyal',
'year': '2020',
'journal-title': 'ACS Comb. Sci.'},
{ 'issue': '1',
'key': '10.1016/j.molliq.2021.117284_b0290',
'doi-asserted-by': 'crossref',
'first-page': '34',
'DOI': '10.1016/j.abb.2008.01.023',
'article-title': 'Correlation between dissociation and catalysis of SARS-CoV main '
'protease',
'volume': '472',
'author': 'Lin',
'year': '2008',
'journal-title': 'Arch. Biochem. Biophys.'},
{ 'key': '10.1016/j.molliq.2021.117284_b0295',
'doi-asserted-by': 'crossref',
'first-page': '104699',
'DOI': '10.1016/j.meegid.2020.104699',
'article-title': 'Pharmacoinformatics based elucidation and designing of potential '
'inhibitors against Plasmodium falciparum to target importin α/β '
'mediated nuclear importation',
'volume': '88',
'author': 'Oany',
'year': '2021',
'journal-title': 'Infection, Genetics and Evolution'},
{ 'key': '10.1016/j.molliq.2021.117284_b0300',
'article-title': 'Virtual repurposing of ursodeoxycholate and chenodeoxycholate as lead '
'candidates against SARS-Cov2-Envelope protein: A molecular dynamics '
'investigation',
'volume': '1–12',
'author': 'Yadav',
'year': '2020',
'journal-title': 'J. Biomol. Struct. Dyn.'},
{ 'key': '10.1016/j.molliq.2021.117284_b0305',
'doi-asserted-by': 'crossref',
'first-page': '100860',
'DOI': '10.1016/j.genrep.2020.100860',
'article-title': 'In silico structure modelling of SARS-CoV-2 Nsp13 helicase and Nsp14 '
'and repurposing of FDA approved antiviral drugs as dual inhibitors',
'volume': '21',
'author': 'Gurung',
'year': '2020',
'journal-title': 'Gene Reports'},
{ 'issue': '174',
'key': '10.1016/j.molliq.2021.117284_b0310',
'doi-asserted-by': 'crossref',
'first-page': '20200591',
'DOI': '10.1098/rsif.2020.0591',
'article-title': 'Computational analysis of dynamic allostery and control in the '
'SARS-CoV-2 main protease',
'volume': '18',
'author': 'Dubanevics',
'year': '2021',
'journal-title': 'J. R. Soc. Interface'},
{ 'issue': '6',
'key': '10.1016/j.molliq.2021.117284_b0315',
'doi-asserted-by': 'crossref',
'first-page': '1101',
'DOI': '10.1016/j.bpj.2015.06.004',
'article-title': 'Structure-encoded global motions and their role in mediating '
'protein-substrate interactions',
'volume': '109',
'author': 'Bahar',
'year': '2015',
'journal-title': 'Biophys. J .'},
{ 'key': '10.1016/j.molliq.2021.117284_b0320',
'doi-asserted-by': 'crossref',
'first-page': '100',
'DOI': '10.1016/j.pbiomolbio.2016.12.006',
'article-title': 'Fluctuation matching approach for elastic network model and '
'structure-based model of biomacromolecules',
'volume': '128',
'author': 'Bope',
'year': '2017',
'journal-title': 'Prog. Biophys. Mol. Biol.'},
{ 'key': '10.1016/j.molliq.2021.117284_b0325',
'doi-asserted-by': 'crossref',
'first-page': '100394',
'DOI': '10.1016/j.imu.2020.100394',
'article-title': 'A SARS-CoV-2 vaccine candidate: In-silico cloning and validation',
'volume': '20',
'author': 'Bhattacharya',
'year': '2020',
'journal-title': 'Inf. Med. Unlocked'},
{ 'issue': '1',
'key': '10.1016/j.molliq.2021.117284_b0330',
'doi-asserted-by': 'crossref',
'first-page': '309',
'DOI': '10.1021/acs.jctc.6b00702',
'article-title': 'Decomposition of proteins into dynamic units from atomic '
'cross-correlation functions',
'volume': '13',
'author': 'Calligari',
'year': '2017',
'journal-title': 'J. Chem. Theory Comput.'},
{ 'issue': '3',
'key': '10.1016/j.molliq.2021.117284_b0335',
'doi-asserted-by': 'crossref',
'first-page': '781',
'DOI': '10.1080/07391102.2019.1588169',
'article-title': 'Spectral analysis of molecular dynamics simulations on PDZ: MD sectors',
'volume': '38',
'author': 'Lakhani',
'year': '2020',
'journal-title': 'J. Biomol. Struct. Dyn.'},
{ 'issue': '4',
'key': '10.1016/j.molliq.2021.117284_b0340',
'doi-asserted-by': 'crossref',
'first-page': '320',
'DOI': '10.1016/j.jpha.2020.04.008',
'article-title': 'Structural elucidation of SARS-CoV-2 vital proteins: Computational '
'methods reveal potential drug candidates against main protease, Nsp12 '
'polymerase and Nsp13 helicase',
'volume': '10',
'author': 'Mirza',
'year': '2020',
'journal-title': 'J. Pharm. Anal.'},
{ 'key': '10.1016/j.molliq.2021.117284_b0345',
'doi-asserted-by': 'crossref',
'unstructured': 'Schmith, V. D., Zhou, J., & Lohmer, L. R. (2020). The approved dose of '
'ivermectin alone is not the ideal dose for the treatment of '
'COVID‐19.Clinical Pharmacology & Therapeutics,108(4), 762-765. DOI: '
'https://doi.org/10.1002/cpt.1889.',
'DOI': '10.1002/cpt.1889'},
{ 'key': '10.1016/j.molliq.2021.117284_b0350',
'first-page': '1',
'article-title': 'The association between the use of ivermectin and mortality in patients '
'with COVID-19: a meta-analysis',
'volume': '29',
'author': 'Kow',
'year': '2021',
'journal-title': 'Pharmacol. Rep.'},
{ 'key': '10.1016/j.molliq.2021.117284_b0355',
'doi-asserted-by': 'crossref',
'first-page': '505',
'DOI': '10.1016/j.toxrep.2021.03.003',
'article-title': 'Use of ivermectin in the treatment of Covid-19: A pilot trial',
'volume': '8',
'author': 'Pott-Junior',
'year': '2021',
'journal-title': 'Toxicol. Rep.'}],
'container-title': 'Journal of Molecular Liquids',
'original-title': [],
'language': 'en',
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