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The present\ninvestigation has been carried out to develop novel 3-O-sulfotransferase enzyme inhibitors to\ntreat viral diseases.<\/jats:p>\n<\/jats:sec>\n<jats:sec>\n<jats:title>Method:<\/jats:title>\n<jats:p>Virtual screening study (QSAR, docking and pharmacophore analysis) and binding mode\nanalysis have been performed on a dataset collected from the literature (synthetic and natural compounds).<\/jats:p>\n<\/jats:sec>\n<jats:sec>\n<jats:title>Results:<\/jats:title>\n<jats:p>The docking studies showed that Glu184, His186, Lys215 and Lys368 residues\nestablished the most important hydrogen bonding with several hit compounds. The QSAR results\nexplained that the presence of electronegative atoms\/groups in the aromatic or heteroaromatic\nrings confer increased activity. Furthermore, the flexibility and the aromatic rings with less polar\ngroups have better activity than the compounds connected to purine rings. Finally, the structurebased\npharmacophore studies illustrated that the ligand has many polar interaction sites, and the projected\nacceptor and donor groups in the molecules make a significant contribution to the pharmacophore\nmodel building.<\/jats:p>\n<\/jats:sec>\n<jats:sec>\n<jats:title>Conclusion:<\/jats:title>\n<jats:p>These studies identified two compounds, Phomoidride B and Barceloneic acid A, as\npotential 3-OST inhibitors.<\/jats:p>\n<\/jats:sec>","DOI":"10.2174\/1570180817666200313105944","type":"journal-article","created":{"date-parts":[[2020,3,13]],"date-time":"2020-03-13T13:45:41Z","timestamp":1584107141000},"page":"1186-1196","update-policy":"https:\/\/doi.org\/10.2174\/bsp_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Binding Mode Prediction and Identification of New Lead Compounds from Natural Products as 3-OST Enzyme Inhibitors"],"prefix":"10.1016","volume":"17","author":[{"given":"Rui","family":"Sousa","sequence":"first","affiliation":[{"name":"UCIBIO, REQUIMTE, Departamento de Qu\u00edmica e Bioqu\u00edmica, Faculdade de Ci\u00eancias, Universidade do Porto, Rua do Campo Alegre s\/n, 4169-007 Porto, Portugal"}]},{"given":"Narayana Subbiah Hari Narayana","family":"Moorthy","sequence":"additional","affiliation":[{"name":"UCIBIO, REQUIMTE, Departamento de Qu\u00edmica e Bioqu\u00edmica, Faculdade de Ci\u00eancias, Universidade do Porto, Rua do Campo Alegre s\/n, 4169-007 Porto, Portugal"}]},{"given":"Pedro Alexandrino","family":"Fernandes","sequence":"additional","affiliation":[{"name":"UCIBIO, REQUIMTE, Departamento de Qu\u00edmica e Bioqu\u00edmica, Faculdade de Ci\u00eancias, Universidade do Porto, Rua do Campo Alegre s\/n, 4169-007 Porto, Portugal"}]},{"given":"Maria Joao","family":"Ramos","sequence":"additional","affiliation":[{"name":"UCIBIO, REQUIMTE, Departamento de Qu\u00edmica e Bioqu\u00edmica, Faculdade de Ci\u00eancias, Universidade do Porto, Rua do Campo Alegre s\/n, 4169-007 Porto, Portugal"}]},{"given":"Nat\u00e9rcia Fernandes","family":"Br\u00e1s","sequence":"additional","affiliation":[{"name":"UCIBIO, REQUIMTE, Departamento de Qu\u00edmica e Bioqu\u00edmica, Faculdade de Ci\u00eancias, Universidade do Porto, Rua do Campo Alegre s\/n, 4169-007 Porto, Portugal"}]}],"member":"78","reference":[{"key":"ref=1","doi-asserted-by":"publisher","first-page":"312","DOI":"10.1039\/b100916h","volume":"19(3)","author":"Rabenstein,D.L","year":"2002","unstructured":"Rabenstein.; D.L. 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