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用于靶向抑制生物膜形成的紫菌素-海藻酸盐珠的分子对接及体外评价

Molecular Docking and In Vitro Evaluation of Violacein-Alginate Beads for Targeted Inhibition of Biofilm Formation.

作者信息

Peri̇z Çağdaş Deniz, Ulusoy Seyhan, Kaya Kinaytürk Neslihan

机构信息

Faculty of Engineering and Natural Sciences, Biology Department, Süleyman Demirel University, Isparta 32260, Türkiye.

Faculty of Arts and Science, Nanoscience and Nanotechnology Department, Mehmet Akif Ersoy University, Burdur 15100, Türkiye.

出版信息

ACS Omega. 2025 Jul 16;10(29):31827-31839. doi: 10.1021/acsomega.5c03106. eCollection 2025 Jul 29.

DOI:10.1021/acsomega.5c03106
PMID:40757308
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC12311687/
Abstract

Violacein, produced by , exhibits significant antibacterial, antiviral, antifungal, and antioxidant properties. However, its poor aqueous solubility substantially limits its bioavailability. To overcome this constraint, violacein was encapsulated in sodium alginate beads, and its antibiofilm efficacy against was evaluated. Violacein-loaded alginate beads (VIABs) were synthesized and characterized using Fourier-transform infrared spectroscopy, scanning electron microscopy, and ultraviolet-visible spectrophotometry. Molecular docking analysis was further conducted to examine the interactions between violacein and the proteins (UniProt accession: Q9RQP9, Q9RQP8, Q9RQP7, andQ9RQP6 ), which play a critical role in polysaccharide intercellular adhesin production during biofilm formation. The crude violacein extract displayed antibacterial activity, generating an inhibition zone of 12.3 ± 0.5 mm against . The average particle sizes of dry alginate beads and violacein-loaded alginate beads were 0.97 ± 0.16 and 0.66 ± 0.11 mm, respectively. VIABs (20-5 mg/mL) significantly suppressed biofilm formation by 77.4, 67.4, and 46.8%. Molecular docking analysis demonstrated strong binding affinities between violacein and the target proteins. Furthermore, violacein adhered to Lipinski's Rule of Five, suggesting favorable pharmacokinetic properties. These findings highlight the potential of VIABs as a promising therapeutic and food preservative agent due to their potent antibiofilm activity.

摘要

由[具体产生主体未给出]产生的紫菌素具有显著的抗菌、抗病毒、抗真菌和抗氧化特性。然而,其较差的水溶性极大地限制了其生物利用度。为克服这一限制,将紫菌素包裹于海藻酸钠珠中,并评估其对[具体对象未给出]的抗生物膜功效。合成了负载紫菌素的海藻酸钠珠(VIABs),并使用傅里叶变换红外光谱、扫描电子显微镜和紫外可见分光光度法对其进行了表征。进一步进行了分子对接分析,以研究紫菌素与在生物膜形成过程中多糖细胞间黏附素产生中起关键作用的[具体蛋白质未给出,UniProt登录号:Q9RQP9、Q9RQP8、Q9RQP7和Q9RQP6]蛋白质之间的相互作用。粗紫菌素提取物表现出抗菌活性,对[具体对象未给出]产生了12.3±0.5毫米的抑菌圈。干燥海藻酸钠珠和负载紫菌素的海藻酸钠珠的平均粒径分别为0.97±0.16毫米和0.66±0.11毫米。VIABs(20 - 5毫克/毫升)显著抑制生物膜形成达77.4%、67.4%和46.8%。分子对接分析表明紫菌素与靶蛋白之间具有很强的结合亲和力。此外,紫菌素符合Lipinski的五规则,表明其具有良好的药代动力学特性。这些发现突出了VIABs因其强大的抗生物膜活性而作为一种有前景的治疗和食品防腐剂的潜力。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ebb8/12311687/01c59a5fcfe7/ao5c03106_0009.jpg
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