{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,5]],"date-time":"2026-06-05T17:35:18Z","timestamp":1780680918281,"version":"3.54.1"},"reference-count":91,"publisher":"MDPI AG","issue":"22","license":[{"start":{"date-parts":[[2021,11,11]],"date-time":"2021-11-11T00:00:00Z","timestamp":1636588800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100004156","name":"Mahidol University","doi-asserted-by":"publisher","award":["MU\/2001\/2021 and MU\/20011\/2021)."],"award-info":[{"award-number":["MU\/2001\/2021 and MU\/20011\/2021)."]}],"id":[{"id":"10.13039\/501100004156","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Dengue fever is a dangerous infectious endemic disease that affects over 100 nations worldwide, from Africa to the Western Pacific, and is caused by the dengue virus, which is transmitted to humans by an insect bite of Aedes aegypti. Millions of citizens have died as a result of dengue fever and dengue hemorrhagic fever across the globe. Envelope (E), serine protease (NS3), RNA-directed RNA polymerase (NS5), and non-structural protein 1 (NS1) are mostly required for cell proliferation and survival. Some of the diterpenoids and their derivatives produced by nature possess anti-dengue viral properties. The goal of the computational study was to scrutinize the effectiveness of diterpenoids and their derivatives against dengue viral proteins through in silico study. Methods: molecular docking was performed to analyze the binding affinity of compounds against four viral proteins: the envelope (E) protein, the NS1 protein, the NS3 protein, and the NS5 protein. Results: among the selected drug candidates, triptolide, stevioside, alepterolic acid, sphaeropsidin A, methyl dodovisate A, andrographolide, caesalacetal, and pyrimethamine have demonstrated moderate to good binding affinities (\u22128.0 to \u22129.4 kcal\/mol) toward the selected proteins: E protein, NS3, NS5, and NS1 whereas pyrimethamine exerts \u22127.5, \u22126.3, \u22127.8, and \u22126.6 kcal\/mol with viral proteins, respectively. Interestingly, the binding affinities of these lead compounds were better than those of an FDA-approved anti-viral medication (pyrimethamine), which is underused in dengue fever. Conclusion: we can conclude that diterpenoids can be considered as a possible anti-dengue medication option. However, in vivo investigation is recommended to back up the conclusions of this study.<\/jats:p>","DOI":"10.3390\/molecules26226821","type":"journal-article","created":{"date-parts":[[2021,11,11]],"date-time":"2021-11-11T23:04:46Z","timestamp":1636671886000},"page":"6821","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":45,"title":["Diterpenes\/Diterpenoids and Their Derivatives as Potential Bioactive Leads against Dengue Virus: A Computational and Network Pharmacology Study"],"prefix":"10.3390","volume":"26","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-4911-4335","authenticated-orcid":false,"given":"Rasel Ahmed","family":"Khan","sequence":"first","affiliation":[{"name":"Pharmacy Discipline, Life Science School, Khulna University, Khulna 9280, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4773-8320","authenticated-orcid":false,"given":"Rajib","family":"Hossain","sequence":"additional","affiliation":[{"name":"Department of Pharmacy, Life Science Faculty, Bangabandhu Sheikh Mujibur Rahman Science and Technology University, Gopalganj, Dhaka 8100, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Abolghasem","family":"Siyadatpanah","sequence":"additional","affiliation":[{"name":"Ferdows School of Paramedical and Health, Birjand University of Medical Sciences, Birjand 9717853577, Iran"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2165-9256","authenticated-orcid":false,"given":"Khattab","family":"Al-Khafaji","sequence":"additional","affiliation":[{"name":"Department of Medical Laboratory Technology, Al-Nisour University College, Baghdad 10001, Iraq"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Abul Bashar Ripon","family":"Khalipha","sequence":"additional","affiliation":[{"name":"Department of Pharmacy, Life Science Faculty, Bangabandhu Sheikh Mujibur Rahman Science and Technology University, Gopalganj, Dhaka 8100, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3037-5113","authenticated-orcid":false,"given":"Dipta","family":"Dey","sequence":"additional","affiliation":[{"name":"Department of Biochemistry and Molecular Biology, Life Science Faculty, Bangabandhu Sheikh Mujibur Rahman Science and Technology University, Gopalganj, Dhaka 8100, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Umma Hafsa","family":"Asha","sequence":"additional","affiliation":[{"name":"Department of Pharmacy, Life Science Faculty, Bangabandhu Sheikh Mujibur Rahman Science and Technology University, Gopalganj, Dhaka 8100, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Partha","family":"Biswas","sequence":"additional","affiliation":[{"name":"Department of Genetic Engineering and Biotechnology, Faculty of Biological Science and Technology, Jashore University of Science and Technology (JUST), Jashore 7408, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6850-1245","authenticated-orcid":false,"given":"Abu Saim Mohammad","family":"Saikat","sequence":"additional","affiliation":[{"name":"Department of Biochemistry and Molecular Biology, Life Science Faculty, Bangabandhu Sheikh Mujibur Rahman Science and Technology University, Gopalganj, Dhaka 8100, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hadi Ahmadi","family":"Chenari","sequence":"additional","affiliation":[{"name":"Ferdows School of Paramedical and Health, Birjand University of Medical Sciences, Birjand 9717853577, Iran"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2730-7788","authenticated-orcid":false,"given":"Polrat","family":"Wilairatana","sequence":"additional","affiliation":[{"name":"Department of Clinical Tropical Medicine, Faculty of Tropical Medicine, Mahidol University, Bangkok 10400, Thailand"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0034-8202","authenticated-orcid":false,"given":"Muhammad Torequl","family":"Islam","sequence":"additional","affiliation":[{"name":"Department of Pharmacy, Life Science Faculty, Bangabandhu Sheikh Mujibur Rahman Science and Technology University, Gopalganj, Dhaka 8100, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2021,11,11]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"5048","DOI":"10.14260\/jemds\/2015\/736","article-title":"Dengue fever: Are view article","volume":"4","author":"Vaddadi","year":"2015","journal-title":"J. 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