{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,12]],"date-time":"2026-10-12T21:37:21Z","timestamp":1791841041700,"version":"4.3.4"},"reference-count":87,"publisher":"MDPI AG","issue":"3","license":[{"start":{"date-parts":[[2022,1,20]],"date-time":"2022-01-20T00:00:00Z","timestamp":1642636800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>The spread of the Dengue virus over the world, as well as multiple outbreaks of different serotypes, has resulted in a large number of deaths and a medical emergency, as no viable medications to treat Dengue virus patients have yet been found. In this paper, we provide an in silico virtual screening and molecular dynamics-based analysis to uncover efficient Dengue infection inhibitors. Based on a Google search and literature mining, a large phytochemical library was generated and employed as ligand molecules. In this investigation, the protein target NS2B\/NS3 from Dengue was employed, and around 27 compounds were evaluated in a docking study. Phellodendroside (\u221263 kcal\/mole), quercimeritrin (\u221259.5 kcal\/mole), and quercetin-7-O-rutinoside (\u221254.1 kcal\/mole) were chosen based on their binding free energy in MM-GBSA. The tested compounds generated numerous interactions at Lys74, Asn152, and Gln167 residues in the active regions of NS2B\/NS3, which is needed for the protein\u2019s inhibition. As a result, the stable mode of docked complexes is defined by various descriptors from molecular dynamics simulations, such as RMSD, SASA, Rg, RMSF, and hydrogen bond. The pharmacological properties of the compounds were also investigated, and no toxicity was found in computational ADMET properties calculations. As a result, this computational analysis may aid fellow researchers in developing innovative Dengue virus inhibitors.<\/jats:p>","DOI":"10.3390\/molecules27030653","type":"journal-article","created":{"date-parts":[[2022,1,20]],"date-time":"2022-01-20T22:51:06Z","timestamp":1642719066000},"page":"653","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":27,"title":["Phytochemical Compound Screening to Identify Novel Small Molecules against Dengue Virus: A Docking and Dynamics Study"],"prefix":"10.3390","volume":"27","author":[{"given":"Mst. Sharmin Sultana","family":"Shimu","sequence":"first","affiliation":[{"name":"Department of Genetic Engineering and Biotechnology, University of Rajshahi, Rajshahi 6205, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1604-8626","authenticated-orcid":false,"given":"Shafi","family":"Mahmud","sequence":"additional","affiliation":[{"name":"Microbiology Laboratory, Department of Genetic Engineering and Biotechnology, University of Rajshahi, Rajshahi 6205, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7963-7527","authenticated-orcid":false,"given":"Trina Ekwati","family":"Tallei","sequence":"additional","affiliation":[{"name":"Department of Biology, Faculty of Mathematics and Natural Science, Sam Ratulangi University, Manado 95115, Indonesia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0621-4523","authenticated-orcid":false,"given":"Saad Ahmed","family":"Sami","sequence":"additional","affiliation":[{"name":"Department of Pharmacy, University of Chittagong, Chittagong 4331, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ahmad Akroman","family":"Adam","sequence":"additional","affiliation":[{"name":"Dentistry Study Program, Faculty of Medicine, Sam Ratulangi University, Manado 95115, Indonesia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Uzzal Kumar","family":"Acharjee","sequence":"additional","affiliation":[{"name":"Department of Genetic Engineering and Biotechnology, University of Rajshahi, Rajshahi 6205, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8707-199X","authenticated-orcid":false,"given":"Gobindo Kumar","family":"Paul","sequence":"additional","affiliation":[{"name":"Microbiology Laboratory, Department of Genetic Engineering and Biotechnology, University of Rajshahi, Rajshahi 6205, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3188-2272","authenticated-orcid":false,"given":"Talha Bin","family":"Emran","sequence":"additional","affiliation":[{"name":"Department of Pharmacy, BGC Trust University Bangladesh, Chittagong 4381, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shahriar","family":"Zaman","sequence":"additional","affiliation":[{"name":"Microbiology Laboratory, Department of Genetic Engineering and Biotechnology, University of Rajshahi, Rajshahi 6205, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Md. Salah","family":"Uddin","sequence":"additional","affiliation":[{"name":"Microbiology Laboratory, Department of Genetic Engineering and Biotechnology, University of Rajshahi, Rajshahi 6205, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5610-4763","authenticated-orcid":false,"given":"Md. Abu","family":"Saleh","sequence":"additional","affiliation":[{"name":"Microbiology Laboratory, Department of Genetic Engineering and Biotechnology, University of Rajshahi, Rajshahi 6205, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0922-9819","authenticated-orcid":false,"given":"Sultan","family":"Alshehri","sequence":"additional","affiliation":[{"name":"Department of Pharamaceutics, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9179-4373","authenticated-orcid":false,"given":"Mohammed M","family":"Ghoneim","sequence":"additional","affiliation":[{"name":"Department of Pharmacy Practice, College of Pharamcy, AlMaarefa University, Ad Diriyah 13713, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Maha","family":"Alruwali","sequence":"additional","affiliation":[{"name":"Department of Pharmacy Practice, College of Pharamcy, AlMaarefa University, Ad Diriyah 13713, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ahmad J.","family":"Obaidullah","sequence":"additional","affiliation":[{"name":"Drug Exploration and Development Chair (DEDC), Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia"},{"name":"Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nabilah Rahman","family":"Jui","sequence":"additional","affiliation":[{"name":"Department of Biochemistry and Biotechnology, University of Science and Technology, Chittagong 4202, Bangladesh"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Junghwan","family":"Kim","sequence":"additional","affiliation":[{"name":"Department of Internal Medicine, College of Korean Medicine, Kyung Hee University, Seoul 02447, Korea"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8678-156X","authenticated-orcid":false,"given":"Bonglee","family":"Kim","sequence":"additional","affiliation":[{"name":"Department of Pathology, College of Korean Medicine, Kyung Hee University, Hoegidong Dongdaemungu, Seoul 05253, Korea"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2022,1,20]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"480","DOI":"10.1128\/CMR.11.3.480","article-title":"Dengue and dengue hemorrhagic fever","volume":"11","author":"Gubler","year":"1998","journal-title":"Clin. 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