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We employed a semi\u2010flexible molecular docking, molecular dynamic simulation, and ADME screening methodology, which are based on structure, to screen compounds from CMNPD and TCM in silico. These methodologies allowed us to find potential candidates depending on their binding values and interactions with the binding site of main protease. To further evaluate the stability of these interactions, we conducted molecular dynamics simulations and calculated binding energies. Herein, employing methods such as binding energy calculations, comparative analyses, and molecular dynamics simulations for activity computations, the six top hits of the compounds were validated as five kinds of good inhibitors, surpassing its reference compound ST\u2010246, for better in\u00a0vitro drug candidates against MPXV.<\/jats:p>","DOI":"10.1002\/jcc.70111","type":"journal-article","created":{"date-parts":[[2025,4,24]],"date-time":"2025-04-24T11:06:51Z","timestamp":1745492811000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Beyond ST\u2010246: Unveiling Potential Inhibitors Targeting VP37 Protein in Silico From Herb and Marine Databases"],"prefix":"10.1002","volume":"46","author":[{"given":"Runhua","family":"Zhang","sequence":"first","affiliation":[{"name":"School of Electronic and Information Engineering Suzhou University of Science and Technology  Suzhou China"},{"name":"Yangtze Delta Region Institute (Quzhou) University of Electronic Science and Technology of China  Quzhou China"}]},{"given":"Xin","family":"Zhang","sequence":"additional","affiliation":[{"name":"Yangtze Delta Region Institute (Quzhou) University of Electronic Science and Technology of China  Quzhou China"},{"name":"Institute of Fundamental and Frontier Sciences University of Electronic Science and Technology of China  Chengdu China"},{"name":"The Quzhou Affiliated Hospital of Wenzhou Medical University Quzhou People's Hospital  Quzhou China"}]},{"given":"Shulin","family":"Zhao","sequence":"additional","affiliation":[{"name":"The Quzhou Affiliated Hospital of Wenzhou Medical University Quzhou People's Hospital  Quzhou China"}]},{"given":"Quan","family":"Zou","sequence":"additional","affiliation":[{"name":"Yangtze Delta Region Institute (Quzhou) University of Electronic Science and Technology of China  Quzhou China"},{"name":"Institute of Fundamental and Frontier Sciences University of Electronic Science and Technology of China  Chengdu China"}]},{"given":"Yijie","family":"Ding","sequence":"additional","affiliation":[{"name":"Yangtze Delta Region Institute (Quzhou) University of Electronic Science and Technology of China  Quzhou China"}]},{"given":"Xiaoyi","family":"Guo","sequence":"additional","affiliation":[{"name":"Yangtze Delta Region Institute (Quzhou) University of Electronic Science and Technology of China  Quzhou China"}]},{"given":"Hongjie","family":"Wu","sequence":"additional","affiliation":[{"name":"School of Electronic and Information Engineering Suzhou University of Science and Technology  Suzhou China"},{"name":"Jiangsu Province Key Laboratory of Intelligent Building Energy Efficiency Suzhou University of Science and Technology  Suzhou China"}]}],"member":"311","published-online":{"date-parts":[[2025,4,24]]},"reference":[{"key":"e_1_2_8_2_1","unstructured":"\u201cMulti\u2010Country Monkeypox Outbreak in Non\u2010Endemic Countries.\u201dhttps:\/\/www.who.int\/emergencies\/disease\u2010outbreak\u2010news\/item\/2022\u2010DON385."},{"key":"e_1_2_8_3_1","first-page":"599","article-title":"Isolation and Properties of the Causal Agent of a New Variola\u2010Like Disease (Monkeypox) in Man","volume":"46","author":"Marennikova S. 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