{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,18]],"date-time":"2026-08-18T05:25:30Z","timestamp":1787030730947,"version":"build-2736575974"},"reference-count":76,"publisher":"MDPI AG","issue":"16","license":[{"start":{"date-parts":[[2026,8,15]],"date-time":"2026-08-15T00:00:00Z","timestamp":1786752000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100015690","name":"Universitas Padjadjaran","doi-asserted-by":"crossref","award":["4078\/UN6.3.1\/PT.00\/2025"],"award-info":[{"award-number":["4078\/UN6.3.1\/PT.00\/2025"]}],"id":[{"id":"10.13039\/501100015690","id-type":"DOI","asserted-by":"crossref"}]},{"award":["4078\/UN6.3.1\/PT.00\/2025"],"award-info":[{"award-number":["4078\/UN6.3.1\/PT.00\/2025"]}],"id":[{"id":"https:\/\/ror.org\/00xqf8t64","id-type":"ROR","asserted-by":"publisher"}]},{"name":"EQUITY Program"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Int. J. Mol. Sci.","IJMS"],"abstract":"<jats:p>\u03b1-Mangostin (\u03b1M) is a natural xanthone with broad pharmacological activity; however, its therapeutic use is limited by poor aqueous solubility and low bioavailability. Amorphous Solid Dispersion (ASD) is a practical strategy for improving poorly soluble drugs; however, polymer selection remains a critical step that should be supported by molecular-level evidence of drug\u2013polymer compatibility. In this study, 500 ns Molecular Dynamics (MD) simulations followed by Molecular Mechanics\/Poisson\u2013Boltzmann Surface Area (MM\/PBSA) analysis were used to compare the association of \u03b1M with Soluplus\u00ae and Kollidon\u00ae VA64 at drug-to-polymer ratios of 1:1, 1:3, 1:5, and 1:7. All systems reached relatively stable configurations, but the two polymers stabilized \u03b1M differently. Soluplus\u00ae 1:3 produced the most stable global structure based on RMSD, whereas Kollidon\u00ae VA64 showed its best stability at 1:7. Soluplus\u00ae displayed a stronger interaction network: at 1:7, it generated 1150 hydrogen-bond pairs with 231.17% cumulative occupancy, compared with 900 pairs and 96.69% for Kollidon\u00ae VA64. Binding energies ranged from \u2212126.24 to \u2212484.09 kJ\/mol for Soluplus\u00ae and from \u221271.58 to \u2212382.42 kJ\/mol for Kollidon\u00ae VA64, mainly driven by van der Waals contacts. These results indicate that Soluplus\u00ae provides a more favorable molecular environment for further \u03b1M ASD development.<\/jats:p>","DOI":"10.3390\/ijms27167283","type":"journal-article","created":{"date-parts":[[2026,8,17]],"date-time":"2026-08-17T12:01:26Z","timestamp":1786968086000},"page":"7283","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Molecular Dynamics Simulation and MM\/PBSA Analysis of \u03b1-Mangostin Stabilization in Soluplus\u00ae and Kollidon\u00ae VA64-Based Amorphous Solid Dispersions"],"prefix":"10.3390","volume":"27","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-1381-0486","authenticated-orcid":false,"given":"Ferdy","family":"Firmansyah","sequence":"first","affiliation":[{"name":"Doctoral Program of Pharmacy, Faculty of Pharmacy, Universitas Padjadjaran, Jatinangor 45363, West Java, Indonesia"},{"name":"Department of Pharmacy, Sekolah Tinggi Ilmu Farmasi Riau, Pekanbaru 28289, Riau, Indonesia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2028-3664","authenticated-orcid":false,"given":"Arif","family":"Budiman","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutics and Pharmaceutical Technology, Faculty of Pharmacy, Universitas Padjadjaran, Jatinangor 45363, West Java, Indonesia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6156-8025","authenticated-orcid":false,"given":"Muchtaridi","family":"Muchtaridi","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Analysis and Medicinal Chemistry, Faculty of Pharmacy, Universitas Padjadjaran, Jatinangor 45363, West Java, Indonesia"},{"name":"Research Collaboration Centre for Radiopharmaceuticals Theranostics, National Research and Innovation Agency (BRIN), Jatinangor 45363, West Java, Indonesia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7155-4412","authenticated-orcid":false,"given":"Taufik Muhammad","family":"Fakih","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Analysis and Medicinal Chemistry, Faculty of Pharmacy, Universitas Padjadjaran, Jatinangor 45363, West Java, Indonesia"},{"name":"Department of Pharmacy, Faculty of Mathematics and Natural Sciences, Universitas Islam Bandung, Bandung 40166, West Java, Indonesia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3368-0340","authenticated-orcid":false,"given":"Ahmed Fouad Abdelwahab","family":"Mohammed","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutics, Faculty of Pharmacy, Minia University, Minia 61519, Egypt"},{"name":"Department of Pharmaceutics, Faculty of Pharmacy, Minia National University, Minia 61768, Egypt"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3323-2644","authenticated-orcid":false,"given":"Safwat A.","family":"Mahmoud","sequence":"additional","affiliation":[{"name":"Center for Scientific Research and Entrepreneurship, Northern Border University, Arar 73213, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9555-1814","authenticated-orcid":false,"given":"Khaled M.","family":"Elamin","sequence":"additional","affiliation":[{"name":"Graduate School of Pharmaceutical Sciences, Kumamoto University, Kumamoto 860-8555, Japan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5985-6909","authenticated-orcid":false,"given":"Nasrul","family":"Wathoni","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutics and Pharmaceutical Technology, Faculty of Pharmacy, Universitas Padjadjaran, Jatinangor 45363, West Java, Indonesia"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,8,15]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","unstructured":"G\u00f3recka, H., Gu\u017aniczak, M., Buzalewicz, I., Ulatowska-Jar\u017ca, A., Korzekwa, K., and Kaczorowska, A. 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