{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T17:48:58Z","timestamp":1782928138237,"version":"3.54.5"},"reference-count":78,"publisher":"MDPI AG","issue":"7","license":[{"start":{"date-parts":[[2026,6,26]],"date-time":"2026-06-26T00:00:00Z","timestamp":1782432000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Pharmaceuticals"],"abstract":"<jats:p>Background: Hemorrhagic wounds pose significant clinical challenges, with approximately 20% associated with surgical site infections and an increased mortality risk. Despite growing interest in natural product-based medicines, the molecular targets and bioactive phytochemicals of Musa acuminata peel relevant to hemorrhagic wound healing are insufficiently established. Methods: This study employed an integrative in silico approach to identify bioactive phytochemicals from the ethyl acetate extract of Musa acuminata peel as potential wound healing agents. Liquid chromatography-high resolution mass spectrometry (LC-HRMS) profiling was performed for phytochemical characterization, followed by drug-likeness and toxicity screening via OSIRIS DataWarrior. Network pharmacology, molecular docking, molecular dynamics (MD), binding free energy calculation, pharmacokinetic properties prediction, and density functional theory (DFT) analysis were subsequently conducted. Results: LC\u2013HRMS profiling identified 211 compounds across 21 chemical classes, of which 18 met drug-likeness criteria. Network pharmacology revealed five key protein targets. Molecular docking demonstrated that Compound 16 (\u22129.34 kcal\/mol) and Compound 17 (\u22129.26 kcal\/mol) exhibited stronger binding affinity toward VEGFR2 than Axitinib (\u22129.15 kcal\/mol), with key interactions at glutamic acid-917 (GLU917) and cysteine-919 (CYS919). MD simulations over 100 ns confirmed complex stability, with BP16 showing superior binding stability and favorable MM\/PBSA free energy. Pharmacokinetics and DFT analysis further supported BP16 as the most promising lead compound, exhibiting favorable pharmacokinetic properties, low predicted toxicity, and enhanced electronic stability. Conclusions: BP16 and BP17 are identified as potential VEGFR2-targeting candidates, providing a rational mechanistic foundation for future experimental validation as natural hemorrhagic wound healing therapeutics.<\/jats:p>","DOI":"10.3390\/ph19070992","type":"journal-article","created":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T16:50:33Z","timestamp":1782924633000},"page":"992","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Phytochemical Profiling and Computational Screening of Musa acuminata Peel as Hemorrhagic Wound Treatment Candidate: Network Pharmacology, Molecular Docking, Molecular Dynamics, and DFT Approaches"],"prefix":"10.3390","volume":"19","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-5286-5346","authenticated-orcid":false,"given":"Andi Darma","family":"Putra","sequence":"first","affiliation":[{"name":"Division of Gynecologic Oncology, Department of Obstetrics and Gynecology, Faculty of Medicine, Universitas Indonesia, Cipto Mangunkusumo Hospital, Central Jakarta 10430, Indonesia"},{"name":"Ovarian, Tubal, and Peritoneal Malignancy Research Unit, Department of Obstetrics and Gynecology, Faculty of Medicine, Universitas Indonesia, Cipto Mangunkusumo Hospital, Central Jakarta 10430, Indonesia"},{"name":"Dopamine Science Institute, Depok 16431, Indonesia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0004-2951-2883","authenticated-orcid":false,"given":"Naufal Syafiq","family":"Darmawan","sequence":"additional","affiliation":[{"name":"Ovarian, Tubal, and Peritoneal Malignancy Research Unit, Department of Obstetrics and Gynecology, Faculty of Medicine, Universitas Indonesia, Cipto Mangunkusumo Hospital, Central Jakarta 10430, Indonesia"},{"name":"Dopamine Science Institute, Depok 16431, Indonesia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1235-5461","authenticated-orcid":false,"given":"Lasmini","family":"Syariatin","sequence":"additional","affiliation":[{"name":"Ovarian, Tubal, and Peritoneal Malignancy Research Unit, Department of Obstetrics and Gynecology, Faculty of Medicine, Universitas Indonesia, Cipto Mangunkusumo Hospital, Central Jakarta 10430, Indonesia"},{"name":"Dopamine Science Institute, Depok 16431, Indonesia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3151-5360","authenticated-orcid":false,"given":"Aldi Tamara","family":"Rahman","sequence":"additional","affiliation":[{"name":"Ovarian, Tubal, and Peritoneal Malignancy Research Unit, Department of Obstetrics and Gynecology, Faculty of Medicine, Universitas Indonesia, Cipto Mangunkusumo Hospital, Central Jakarta 10430, Indonesia"},{"name":"Dopamine Science Institute, Depok 16431, Indonesia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Edwin Jeika","family":"Bunggulawa","sequence":"additional","affiliation":[{"name":"Department of Pharmacy, Faculty of Health Sciences, Universitas Pelita Harapan, Tangerang 15811, Indonesia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0006-7293-607X","authenticated-orcid":false,"given":"Firda","family":"Puspita","sequence":"additional","affiliation":[{"name":"Ovarian, Tubal, and Peritoneal Malignancy Research Unit, Department of Obstetrics and Gynecology, Faculty of Medicine, Universitas Indonesia, Cipto Mangunkusumo Hospital, Central Jakarta 10430, Indonesia"},{"name":"Dopamine Science Institute, Depok 16431, Indonesia"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,6,26]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","unstructured":"Baker, P., Huang, C., Radi, R., Moll, S.B., Jules, E., and Arbiser, J.L. 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