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The global spread of dengue virus (DENV) is mainly occurred by <jats:italic>Aedes aegypti<\/jats:italic> and <jats:italic>Aedes albopictus<\/jats:italic> mosquitoes. The dengue virus serotypes\u20102 (DENV\u20102) is a widely prevalent serotype of DENV, that causes the hemorrhagic fever and bleeding in the mucosa, which can be fatal. In the life cycle of DENV\u20102, a structural capsid (DENV\u20102 C) protein forms the nucleocapsid assembly and bind to the viral progeny RNA. For DENV\u20102 maturation, the nucleocapsid is a vital component. We used virtual ligand screening to filter out the best in\u2010house synthesized acridinedione analogs (DSPD molecules) that could efficiently bind to DENV\u20102 C protein. The molecular docking and dynamics simulations studies were performed to analyze the effect of DSPD molecules on DENV\u20102 C protein after binding. Our findings showed that DSPD molecules strongly interacted with DENV\u20102 C protein, as evident from molecular interactions and several time\u2010dependent molecular dynamics\u2010driven analyses. Moreover, this study was also supported by the thermodynamic binding free energy and steered molecular dynamics simulations. Therefore, we intend to suggest that the DSPD3 molecule could be used as a potential therapeutic molecule against dengue complications as compared to the cocrystallized inhibitor ST\u2010148. However, further studies are required to demonstrate the ability of DSPD3 to induce DENV\u20102 C tetramer formation.<\/jats:p>","DOI":"10.1002\/jcb.30237","type":"journal-article","created":{"date-parts":[[2022,3,22]],"date-time":"2022-03-22T04:40:03Z","timestamp":1647924003000},"page":"935-946","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":62,"title":["Identification of acridinedione scaffolds as potential inhibitor of DENV\u20102 C protein: An in silico strategy to combat dengue"],"prefix":"10.1002","volume":"123","author":[{"given":"Sachin","family":"Kumar","sequence":"first","affiliation":[{"name":"Structural Bioinformatics Lab CSIR\u2010Institute of Himalayan Bioresource Technology (CSIR\u2010IHBT) Palampur Himachal Pradesh India"},{"name":"Biotechnology Division CSIR\u2010IHBT Palampur Himachal Pradesh India"},{"name":"Academy of Scientific and Innovative Research (AcSIR) Ghaziabad Uttar Pradesh India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Vijay K.","family":"Bhardwaj","sequence":"additional","affiliation":[{"name":"Structural Bioinformatics Lab CSIR\u2010Institute of Himalayan Bioresource Technology (CSIR\u2010IHBT) Palampur Himachal Pradesh India"},{"name":"Biotechnology Division CSIR\u2010IHBT Palampur Himachal Pradesh India"},{"name":"Academy of Scientific and Innovative Research (AcSIR) Ghaziabad Uttar Pradesh India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Rahul","family":"Singh","sequence":"additional","affiliation":[{"name":"Structural Bioinformatics Lab CSIR\u2010Institute of Himalayan Bioresource Technology (CSIR\u2010IHBT) Palampur Himachal Pradesh India"},{"name":"Biotechnology Division CSIR\u2010IHBT Palampur Himachal Pradesh India"},{"name":"Academy of Scientific and Innovative Research (AcSIR) Ghaziabad Uttar Pradesh India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Pralay","family":"Das","sequence":"additional","affiliation":[{"name":"Academy of Scientific and Innovative Research (AcSIR) Ghaziabad Uttar Pradesh India"},{"name":"Department of Natural Product Chemistry and Process Development CSIR\u2010Institute of Himalayan Bioresource Technology Palampur Himachal Pradesh India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2101-9398","authenticated-orcid":false,"given":"Rituraj","family":"Purohit","sequence":"additional","affiliation":[{"name":"Structural Bioinformatics Lab CSIR\u2010Institute of Himalayan Bioresource Technology (CSIR\u2010IHBT) Palampur Himachal Pradesh India"},{"name":"Biotechnology Division CSIR\u2010IHBT Palampur Himachal Pradesh India"},{"name":"Academy of Scientific and Innovative Research (AcSIR) Ghaziabad Uttar Pradesh India"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2022,3,21]]},"reference":[{"key":"e_1_2_11_2_1","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.2003056117"},{"key":"e_1_2_11_3_1","unstructured":"World Health\u00a0Organization.\u00a0Global tuberculosis report 2020(Report No. 232);\u00a02020."},{"key":"e_1_2_11_4_1","unstructured":"Centers for Disease Control and Prevention National Center for Emerging and Zoonotic Infectious Diseases (NCEZID) Division of Vector\u2010Borne Diseases (DVBD); 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