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. |
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| 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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| ISSN: | 1932-6203 |
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| DOI: | 10.1371/journal.pone.0336765 |
