{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,15]],"date-time":"2026-06-15T10:26:40Z","timestamp":1781519200503,"version":"3.54.1"},"reference-count":73,"publisher":"Public Library of Science (PLoS)","issue":"7","license":[{"start":{"date-parts":[[2023,7,27]],"date-time":"2023-07-27T00:00:00Z","timestamp":1690416000000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["31971180"],"award-info":[{"award-number":["31971180"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["www.plosone.org"],"crossmark-restriction":false},"short-container-title":["PLoS ONE"],"abstract":"<jats:p>Dengue Virus (DENV) is a serious threat to human life worldwide and is one of the most dangerous vector-borne diseases, causing thousands of deaths annually. We constructed a comprehensive PPI map of DENV with its host Homo sapiens and performed various bioinformatics analyses. We found 1195 interactions between 858 human and 10 DENV proteins. Pathway enrichment analysis was performed on the two sets of gene products, and the top 5 human proteins with the maximum number of interactions with dengue viral proteins revealed noticeable results. The non-structural protein NS1 in DENV had the maximum number of interactions with the host protein, followed by NS5 and NS3. Among the human proteins, HBA1 and UBE2I were associated with 7 viral proteins, and 3 human proteins (CSNK2A1, RRP12, and HSP90AB1) were found to interact with 6 viral proteins. Pharmacophore-based virtual screening of millions of compounds in the public databases was performed to identify potential DENV-NS1 inhibitors. The lead compounds were selected based on RMSD values, docking scores, and strong binding affinities. The top ten hit compounds were subjected to ADME profiling which identified compounds C2 (MolPort-044-180-163) and C6 (MolPort-001-742-737) as lead inhibitors against DENV-NS1. Molecular dynamics trajectory analysis and intermolecular interactions between NS1 and the ligands displayed the molecular stability of the complexes in the cellular environment. The <jats:italic>in-silico<\/jats:italic> approaches used in this study could pave the way for the development of potential specie-specific drugs and help in eliminating deadly viral infections. Therefore, experimental and clinical assays are required to validate the results of this study.<\/jats:p>","DOI":"10.1371\/journal.pone.0287905","type":"journal-article","created":{"date-parts":[[2023,7,27]],"date-time":"2023-07-27T17:37:24Z","timestamp":1690479444000},"page":"e0287905","update-policy":"https:\/\/doi.org\/10.1371\/journal.pone.corrections_policy","source":"Crossref","is-referenced-by-count":9,"title":["A comprehensive protein interaction map and druggability investigation prioritized dengue virus NS1 protein as promising therapeutic candidate"],"prefix":"10.1371","volume":"18","author":[{"given":"Qurrat ul Ain","family":"Farooq","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sara","family":"Aiman","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yasir","family":"Ali","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zeeshan","family":"Shaukat","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8895-7808","authenticated-orcid":true,"given":"Yasir","family":"Ali","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Asifullah","family":"Khan","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Abdus","family":"Samad","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Abdul","family":"Wadood","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chunhua","family":"Li","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"340","published-online":{"date-parts":[[2023,7,27]]},"reference":[{"issue":"7","key":"pone.0287905.ref001","doi-asserted-by":"crossref","first-page":"1931","DOI":"10.1016\/j.cell.2018.11.028","article-title":"Comparative Flavivirus-Host Protein Interaction Mapping Reveals Mechanisms of Dengue and Zika Virus Pathogenesis","volume":"175","author":"PS Shah","year":"2018","journal-title":"Cell"},{"issue":"11","key":"pone.0287905.ref002","doi-asserted-by":"crossref","first-page":"e1005277","DOI":"10.1371\/journal.ppat.1005277","article-title":"Dengue Virus Non-structural Protein 1 Modulates Infectious Particle Production via Interaction with the Structural Proteins.","volume":"11","author":"P Scaturro","year":"2015","journal-title":"PLOS Pathogens"},{"issue":"4","key":"pone.0287905.ref003","doi-asserted-by":"crossref","first-page":"e0267186","DOI":"10.1371\/journal.pone.0267186","article-title":"Risk and predictive factors for severe dengue infection: A systematic review and meta-analysis.","volume":"17","author":"K Yuan","year":"2022","journal-title":"PLOS ONE."},{"key":"pone.0287905.ref004","first-page":"299","article-title":"Epidemiology of dengue: past, present and future prospects.","volume":"5","author":"NEA Murray","year":"2013","journal-title":"Clin Epidemiol."},{"key":"pone.0287905.ref005","unstructured":"Health Organization W. 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Ghildiyal","year":"2021","journal-title":"VirusDisease."},{"issue":"5","key":"pone.0287905.ref023","doi-asserted-by":"crossref","first-page":"755","DOI":"10.1089\/cmb.2019.0171","article-title":"A Graph-Based Approach for Finding the Dengue Infection Pathways in Humans Using Protein\u2013Protein Interactions.","volume":"27","year":"2020","journal-title":"Journal of Computational Biology"},{"issue":"1","key":"pone.0287905.ref024","doi-asserted-by":"crossref","first-page":"2651","DOI":"10.1038\/s41598-019-39157-7","article-title":"Dengue virus nonstructural 3 protein interacts directly with human glyceraldehyde-3-phosphate dehydrogenase (GAPDH) and reduces its glycolytic activity.","volume":"9","author":"EM Silva","year":"2019","journal-title":"Sci Rep."},{"issue":"1","key":"pone.0287905.ref025","doi-asserted-by":"crossref","first-page":"4308","DOI":"10.1038\/s41598-018-22639-5","article-title":"Hsp90 interacts with multiple dengue virus 2 proteins","volume":"8","author":"K 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virology"},{"issue":"7","key":"pone.0287905.ref034","doi-asserted-by":"crossref","first-page":"3455","DOI":"10.1128\/JVI.03453-14","article-title":"Characterization of dengue virus NS4A and NS4B protein interaction","volume":"89","author":"J Zou","year":"2015","journal-title":"Journal of virology"},{"issue":"11","key":"pone.0287905.ref035","first-page":"995","article-title":"Design, Virtual Screening and Docking Study of Novel NS3 Inhibitors by Targeting Protein-protein Interacting Sites of Dengue Virus\u2014A Novel Approach.","volume":"14","author":"P Pratap","year":"2013","journal-title":"Current Pharmaceutical Biotechnology"},{"issue":"3","key":"pone.0287905.ref036","doi-asserted-by":"crossref","first-page":"e57514","DOI":"10.1371\/journal.pone.0057514","article-title":"Mapping the interactions of dengue virus NS1 protein with human liver proteins using a yeast two-hybrid system: identification of C1q as an interacting partner.","volume":"8","author":"EM Silva","year":"2013","journal-title":"PloS one."},{"issue":"1","key":"pone.0287905.ref037","doi-asserted-by":"crossref","first-page":"e53535","DOI":"10.1371\/journal.pone.0053535","article-title":"Identification of new protein interactions between dengue fever virus and its hosts, human and mosquito.","volume":"8","author":"D Mairiang","year":"2013","journal-title":"PloS one."},{"issue":"12","key":"pone.0287905.ref038","doi-asserted-by":"crossref","first-page":"M111","DOI":"10.1074\/mcp.M111.012187","article-title":"A physical interaction network of dengue virus and human proteins","volume":"10","author":"S Khadka","year":"2011","journal-title":"Mol Cell Proteomics"},{"issue":"2","key":"pone.0287905.ref039","doi-asserted-by":"crossref","first-page":"e954","DOI":"10.1371\/journal.pntd.0000954","article-title":"Mapping protein interactions between Dengue virus and its human and insect hosts.","volume":"5","author":"JM Doolittle","year":"2011","journal-title":"PLoS Negl Trop Dis."},{"issue":"9","key":"pone.0287905.ref040","first-page":"2605","article-title":"Dengue virus NS4B interacts with NS3 and dissociates it from single-stranded RNA.","volume":"87","author":"I Umareddy","year":"2006"},{"issue":"1","key":"pone.0287905.ref041","doi-asserted-by":"crossref","first-page":"85","DOI":"10.1016\/j.virusres.2005.03.025","article-title":"Recombinant non-structural 1 (NS1) protein of dengue-2 virus interacts with human STAT3\u03b2 protein.","volume":"112","author":"JJ-E Chua","year":"2005","journal-title":"Virus Research"},{"issue":"Suppl 4(Suppl 4","key":"pone.0287905.ref042","doi-asserted-by":"crossref","first-page":"S11","DOI":"10.1186\/1752-0509-8-S4-S11","article-title":"cytoHubba: identifying hub objects and sub-networks from complex interactome","volume":"8","author":"C-H Chin","year":"2014","journal-title":"BMC Syst 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research"},{"issue":"1","key":"pone.0287905.ref046","doi-asserted-by":"crossref","first-page":"470","DOI":"10.1186\/s12859-018-2533-3","article-title":"GOnet: a tool for interactive Gene Ontology analysis.","volume":"19","author":"M Pomaznoy","year":"2018","journal-title":"BMC bioinformatics"},{"issue":"W1","key":"pone.0287905.ref047","doi-asserted-by":"crossref","first-page":"W442","DOI":"10.1093\/nar\/gkw287","article-title":"Pharmit: interactive exploration of chemical space","volume":"44","author":"J Sunseri","year":"2016","journal-title":"Nucleic acids research"},{"issue":"1","key":"pone.0287905.ref048","article-title":"Comparative Proteomics and Genome-Wide Druggability Analyses Prioritized Promising Therapeutic Targets against Drug-Resistant Leishmania tropica","volume":"11","author":"S Aiman","year":"2023","journal-title":"Microorganisms [Internet]."},{"issue":"1","key":"pone.0287905.ref049","doi-asserted-by":"crossref","first-page":"42717","DOI":"10.1038\/srep42717","article-title":"SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules","volume":"7","author":"A Daina","year":"2017","journal-title":"Scientific Reports"},{"key":"pone.0287905.ref050","first-page":"1","volume-title":"Applied Case Studies and Solutions in Molecular Docking-Based Drug Design.","author":"A Rahul","year":"2016"},{"issue":"13","key":"pone.0287905.ref051","doi-asserted-by":"crossref","first-page":"1605","DOI":"10.1002\/jcc.20084","article-title":"UCSF Chimera\u2014A visualization system for exploratory research and analysis","volume":"25","author":"EF Pettersen","year":"2004","journal-title":"Journal of Computational 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Comput."},{"issue":"2","key":"pone.0287905.ref055","doi-asserted-by":"crossref","first-page":"570","DOI":"10.3390\/v15020570","article-title":"Fragment-Based Approaches Identified Tecovirimat-Competitive Novel Drug Candidate for Targeting the F13 Protein of the Monkeypox Virus.","volume":"15","author":"Y Ali","year":"2023","journal-title":"Viruses"},{"issue":"8","key":"pone.0287905.ref056","doi-asserted-by":"crossref","first-page":"1332","DOI":"10.3390\/genes13081332","article-title":"Molecular Insights into the Role of Pathogenic nsSNPs in GRIN2B Gene Provoking Neurodevelopmental Disorders.","volume":"13","author":"AA Shah","year":"2022","journal-title":"Genes"},{"key":"pone.0287905.ref057","first-page":"1","article-title":"Computational screening and analysis of deleterious nsSNPs in human p14ARF (CDKN2A gene) protein using molecular dynamic simulation approach.","author":"SU Ahmad","year":"2022","journal-title":"Journal of Biomolecular Structure and Dynamics"},{"key":"pone.0287905.ref058","doi-asserted-by":"crossref","first-page":"926","DOI":"10.1063\/1.445869","article-title":"Comparison of Simple Potential Functions for Simulating Liquid Water","volume":"79","author":"W Jorgensen","year":"1983","journal-title":"J Chem Phys"},{"issue":"13","key":"pone.0287905.ref059","doi-asserted-by":"crossref","first-page":"1318","DOI":"10.1002\/jcc.20267","article-title":"A fast, scalable method for the parallel evaluation of distance-limited pairwise particle interactions","volume":"26","author":"DE Shaw","year":"2005","journal-title":"J Comput Chem"},{"issue":"17","key":"pone.0287905.ref060","doi-asserted-by":"crossref","first-page":"174504","DOI":"10.1063\/1.3409563","article-title":"Properties of liquid water from a systematic refinement of a high-rank multipolar electrostatic potential","volume":"132","author":"MS Shaik","year":"2010","journal-title":"J Chem Phys"},{"issue":"27","key":"pone.0287905.ref061","doi-asserted-by":"crossref","first-page":"6885","DOI":"10.1021\/j100078a035","article-title":"A Multiple-Time-Step Molecular Dynamics Algorithm for Macromolecules","volume":"98","author":"DD Humphreys","year":"1994","journal-title":"The Journal of Physical Chemistry"},{"issue":"3","key":"pone.0287905.ref062","doi-asserted-by":"crossref","first-page":"1695","DOI":"10.1103\/PhysRevA.31.1695","article-title":"Canonical dynamics: Equilibrium phase-space distributions","volume":"31","author":"WG Hoover","year":"1985","journal-title":"Phys Rev A Gen Phys"},{"issue":"5","key":"pone.0287905.ref063","doi-asserted-by":"crossref","first-page":"501","DOI":"10.1002\/1096-987X(20010415)22:5<501::AID-JCC1021>3.0.CO;2-V","article-title":"A fast SHAKE algorithm to solve distance constraint equations for small molecules in molecular dynamics simulations","volume":"22","author":"V Kr\u00e4utler","year":"2001","journal-title":"Journal of Computational 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