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Structure-based pharmacophore modeling, high-throughput screening, and molecular dynamics identify a novel DrugBank-derived HIV-1 protease inhibitor.

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Title: Structure-based pharmacophore modeling, high-throughput screening, and molecular dynamics identify a novel DrugBank-derived HIV-1 protease inhibitor.
Authors: Khazaal Nazal AS; Department of Biochemistry, Faculty of Science, Kashan State University, Kashan, Iran., Rashid Alrashedi AM; Department of Biochemistry, Faculty of Science, Kashan State University, Kashan, Iran., Risan Al-Iessa LA; Department of Chemistry, Faculty of Sciences, Kufa University, Najaf Al-Ashraf, Iraq., Ali Rabeea MAH; Department of Chemistry, Faculty of Sciences, Kufa University, Najaf Al-Ashraf, Iraq.
Source: PloS one [PLoS One] 2026 Jun 12; Vol. 21 (6), pp. e0336765. Date of Electronic Publication: 2026 Jun 12 (Print Publication: 2026).
Publication Type: Journal Article
Journal Info: Publisher: Public Library of Science Country of Publication: United States NLM ID: 101285081 Publication Model: eCollection Cited Medium: Internet ISSN: 1932-6203 (Electronic) Linking ISSN: 19326203 NLM ISO Abbreviation: PLoS One Subsets: MEDLINE
Database: MEDLINE Ultimate
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  Data: <searchLink fieldCode="AU" term="%22Khazaal+Nazal+AS%22">Khazaal Nazal AS</searchLink>; Department of Biochemistry, Faculty of Science, Kashan State University, Kashan, Iran.<br /><searchLink fieldCode="AU" term="%22Rashid+Alrashedi+AM%22">Rashid Alrashedi AM</searchLink>; Department of Biochemistry, Faculty of Science, Kashan State University, Kashan, Iran.<br /><searchLink fieldCode="AU" term="%22Risan+Al-Iessa+LA%22">Risan Al-Iessa LA</searchLink>; Department of Chemistry, Faculty of Sciences, Kufa University, Najaf Al-Ashraf, Iraq.<br /><searchLink fieldCode="AU" term="%22Ali+Rabeea+MAH%22">Ali Rabeea MAH</searchLink>; Department of Chemistry, Faculty of Sciences, Kufa University, Najaf Al-Ashraf, Iraq.
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  Data: <searchLink fieldCode="JN" term="%22101285081%22">PloS one</searchLink> [PLoS One] 2026 Jun 12; Vol. 21 (6), pp. e0336765. <i>Date of Electronic Publication: </i>2026 Jun 12 (<i>Print Publication: </i>2026).
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              Text: 2026 Jun 12
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