Integrated in silico investigation of an androstendiol derivative (monoxetanol) as a potential anti-prostate cancer agent: insights from molecular docking, MD simulations, MM/PBSA, ADMET, and DFT analyses.
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| Title: | Integrated in silico investigation of an androstendiol derivative (monoxetanol) as a potential anti-prostate cancer agent: insights from molecular docking, MD simulations, MM/PBSA, ADMET, and DFT analyses. |
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| Authors: | Bekkar Y; Laboratory of Valorisation and Technology of Saharian Resources (VTRS), Department of Process Engineering and Petrochemistry, Faculty of Technology, University of El Oued, 39000 El Oued, Algeria., Elhafnaoui L; Laboratory of Valorisation and Technology of Saharian Resources (VTRS), Department of Process Engineering and Petrochemistry, Faculty of Technology, University of El Oued, 39000 El Oued, Algeria., Al-Masoudi NA; Department of Chemistry, College of Science, University of Basrah, Basrah, Iraq.; Present Address: Constance, Germany., Abdul-Rida NA; Department of Chemistry, College of Science, University of Qadisiyah, Diwanyiah, Iraq., Al-Masoudi WA; Department of Physiology and Chemistry, College of Veterinary, University of Basrah, Basrah, Iraq., Mahdi AM; Najaf Education Directorate, Ministry of Education, Najaf City, Iraq. |
| Source: | In silico pharmacology [In Silico Pharmacol] 2026 May 07; Vol. 14 (2), pp. 134. Date of Electronic Publication: 2026 May 07 (Print Publication: 2026). |
| Publication Type: | Journal Article |
| Journal Info: | Publisher: Springer-Verlag, GmbH Country of Publication: Germany NLM ID: 101623954 Publication Model: eCollection Cited Medium: Print ISSN: 2193-9616 (Print) Linking ISSN: 21939616 NLM ISO Abbreviation: In Silico Pharmacol Subsets: PubMed not MEDLINE |
| Database: | MEDLINE Ultimate |
| ISSN: | 2193-9616 |
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| DOI: | 10.1007/s40203-026-00626-3 |
