{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,7]],"date-time":"2026-08-07T15:54:09Z","timestamp":1786118049082,"version":"build-2736575974"},"reference-count":73,"publisher":"Wiley","issue":"4","license":[{"start":{"date-parts":[[2026,2,15]],"date-time":"2026-02-15T00:00:00Z","timestamp":1771113600000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2026,2,15]],"date-time":"2026-02-15T00:00:00Z","timestamp":1771113600000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"content-domain":{"domain":["iubmb.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Biotech and App Biochem"],"published-print":{"date-parts":[[2026,8]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>\n                    Dengue is an acute mosquito\u2010borne viral infection that has become a major health problem worldwide in recent years. Currently, no specific antiviral therapies are available to treat dengue fever. Every year, an enormous number of deaths are reported due to dengue fever. This necessitates the identification of inhibitors against the dengue virus. The RNA genome of DENV is composed of 10,723 nucleotides, which encodes for 10 proteins (three structural proteins and seven nonstructural proteins). The nonstructural NS2B\u2010NS3 protease complex has been reported to be the most powerful therapeutic target for the development of anti\u2010dengue drugs. In the present study, a ligand library comprised of 3496 phytochemicals from 160 medicinal plants was subjected to high\u2010throughput virtual screening against the NS2B\u2010NS3 protease of dengue virus. The top 25 best\u2010fit compounds were shortlisted based on their binding affinity, RMSD UB, and LB values. The binding energies of these phytochemicals were found to be within the range of \u22129.84 to \u22122.98\u00a0kcal\/mol. These phytochemicals were further analyzed through site\u2010specific docking for 100 independent genetic algorithm (GA) runs. With further analysis of hydrogen bond interactions, binding energy, and clustering, the best binding confirmations of the four protein\u2013ligand complexes were identified. It includes 4\u2010hydroxystrychnine (\n                    <jats:italic>Strychnos nux\u2010vomica<\/jats:italic>\n                    , PubChem ID: 211181), andrograpanin (\n                    <jats:italic>Andrographis paniculata<\/jats:italic>\n                    , PubChem ID: 11666871), norsanguinarine (\n                    <jats:italic>Argemone mexicana<\/jats:italic>\n                    , PubChem ID: 97679), and pongaglabrone (\n                    <jats:italic>Pongamia pinnata<\/jats:italic>\n                    , PubChem ID: 10957726). The thermodynamic stability of these protein\u2013ligand complex structures was evaluated using Schr\u00f6dinger's Desmond (v7.3) molecular dynamics simulation for a duration of 100\u00a0ns. These complex structures were identified to be stable throughout 100\u00a0ns. With further experimental and clinical investigations, potential inhibitors identified in the present study could be used as effective lead molecules for the development of novel drugs against the dengue virus.\n                  <\/jats:p>","DOI":"10.1002\/bab.70138","type":"journal-article","created":{"date-parts":[[2026,2,16]],"date-time":"2026-02-16T07:42:33Z","timestamp":1771227753000},"page":"1862-1874","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["High\u2010Throughput Virtual Screening of Phytochemicals From Indian Medicinal Plants for the Identification of Potential Inhibitors Against NS2B\u2010NS3 Protease of Dengue Virus"],"prefix":"10.1002","volume":"73","author":[{"given":"Kandavelmani","family":"Angamuthu","sequence":"first","affiliation":[{"name":"Department of Biochemistry, Biotechnology and Bioinformatics Avinashilingam Institute for Home Science and Higher Education for Women  Coimbatore Tamil Nadu India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Saranya","family":"Nallusamy","sequence":"additional","affiliation":[{"name":"Department of Plant Molecular Biology and Bioinformatics Tamil Nadu Agricultural University  Coimbatore India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Poongodi","family":"Thangavel","sequence":"additional","affiliation":[{"name":"Department of Biochemistry, Biotechnology and Bioinformatics Avinashilingam Institute for Home Science and Higher Education for Women  Coimbatore Tamil Nadu India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Gayathri","family":"Devi Sundaramurthy","sequence":"additional","affiliation":[{"name":"Department of Biochemistry, Biotechnology and Bioinformatics Avinashilingam Institute for Home Science and Higher Education for Women  Coimbatore Tamil Nadu India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,2,15]]},"reference":[{"key":"e_1_2_5_2_1","unstructured":"WHO \u201cDengue and Dengue Haemorrhagic Fever (DHF) \u201dWorld Health Organization last updated May 15 2009."},{"key":"e_1_2_5_3_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0966-842X(01)02288-0"},{"key":"e_1_2_5_4_1","doi-asserted-by":"publisher","DOI":"10.1038\/nrmicro1690"},{"key":"e_1_2_5_5_1","doi-asserted-by":"publisher","DOI":"10.1177\/1178122X17695836"},{"key":"e_1_2_5_6_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jiph.2019.07.012"},{"key":"e_1_2_5_7_1","doi-asserted-by":"publisher","DOI":"10.3390\/v15030705"},{"key":"e_1_2_5_8_1","doi-asserted-by":"publisher","DOI":"10.1007\/978-981-10-8727-1_22"},{"key":"e_1_2_5_9_1","doi-asserted-by":"publisher","DOI":"10.1586\/14760584.2013.815412"},{"key":"e_1_2_5_10_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.vaccine.2007.12.011"},{"key":"e_1_2_5_11_1","doi-asserted-by":"publisher","DOI":"10.1128\/JVI.02724-07"},{"key":"e_1_2_5_12_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.vaccine.2015.05.010"},{"key":"e_1_2_5_13_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.coviro.2020.07.009"},{"key":"e_1_2_5_14_1","doi-asserted-by":"publisher","DOI":"10.1016\/S1473-3099(09)70254-3"},{"key":"e_1_2_5_15_1","doi-asserted-by":"publisher","DOI":"10.1007\/s11910-022-01213-7"},{"key":"e_1_2_5_16_1","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pntd.0000890"},{"key":"e_1_2_5_17_1","doi-asserted-by":"publisher","DOI":"10.1186\/1471-2180-11-200"},{"key":"e_1_2_5_18_1","doi-asserted-by":"publisher","DOI":"10.1016\/B978-012374410-4.00390-3"},{"key":"e_1_2_5_19_1","first-page":"388","article-title":"Identification of Potential Hit Compounds for Dengue Virus NS2B\/NS3 Protease Inhibitors by Combining Virtual Screening and Binding Free Energy Calculations","volume":"30","author":"Wichapong K.","year":"2013","journal-title":"Tropical Biomedicine"},{"issue":"4","key":"e_1_2_5_20_1","article-title":"Genomics, Proteomics and Evolution of Dengue Virus","volume":"16","author":"Dwivedi V. 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