دورية أكاديمية
أعرض في EDS

Mathematical modeling and optimization technique of anticancer antibiotic adsorption onto carbon nanocarriers.

التفاصيل البيبلوغرافية
العنوان: Mathematical modeling and optimization technique of anticancer antibiotic adsorption onto carbon nanocarriers.
المؤلفون: Sumetpipat K; Department of Mathematics and Computer Science, Kamnoetvidya Science Academy, Rayong, 21210, Thailand., Baowan D; Department of Mathematics, Faculty of Science, Mahidol University, Rama VI Rd., Bangkok, 10400, Thailand. duangkamon.bao@mahidol.ac.th., Tiangtrong P; Department of Mathematics, Faculty of Science, Ramkhamhaeng University, Ramkhamhaeng Rd., Bangkok, 10240, Thailand.
المصدر: Scientific reports [Sci Rep] 2024 May 25; Vol. 14 (1), pp. 11988. Date of Electronic Publication: 2024 May 25.
نوع المنشور: Journal Article
اللغة: English
بيانات الدورية: Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited Medium: Internet ISSN: 2045-2322 (Electronic) Linking ISSN: 20452322 NLM ISO Abbreviation: Sci Rep Subsets: MEDLINE
أسماء مطبوعة: Original Publication: London : Nature Publishing Group, copyright 2011-
مواضيع طبية MeSH: Graphite*/chemistry , Methylene Blue*/chemistry , Fluorouracil*/chemistry , Drug Carriers*/chemistry, Adsorption ; Models, Theoretical ; Algorithms ; Fullerenes/chemistry ; Carbon/chemistry ; Proflavine/chemistry ; Nanoparticles/chemistry ; Antibiotics, Antineoplastic/chemistry ; Antineoplastic Agents/chemistry
مستخلص: This study employs a combination of mathematical derivation and optimization technique to investigate the adsorption of drug molecules on nanocarriers. Specifically, the chemotherapy drugs, fluorouracil, proflavine, and methylene blue, are non-covalently bonded with either a flat graphene sheet or a spherical C 60 fullerene. Mathematical expressions for the interaction energy between an atom and graphene, as well as between an atom and C 60 fullerene, are derived. Subsequently, a discrete summation is evaluated for all atoms on the drug molecule utilizing the U-NSGA-III algorithm. The stable configurations' three-dimensional architectures are presented, accompanied by numerical values for crucial parameters. The results indicate that the nanocarrier's structure effectively accommodates the atoms on the drug's carbon planes. The three drug types' molecules disperse across the graphene surface, whereas only fluorouracil spreads on the C 60 surface; proflavine and methylene blue stack vertically to form a layer. Furthermore, all atomic positions of equilibrium configurations for all systems are obtained. This hybrid method, integrating analytical expressions and an optimization process, significantly reduces computational time, representing an initial step in studying the binding of drug molecules on nanocarriers.
(© 2024. The Author(s).)
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معلومات مُعتمدة: N42A660439 National Research Council of Thailand; N42A660439 Mahidol University
فهرسة مساهمة: Keywords: Adsorption energy; Carbon; Fluorouracil; Lennard–Jones potential; Methylene blue; Proflavine; U-NSGA-III algorithm
المشرفين على المادة: 7782-42-5 (Graphite)
T42P99266K (Methylene Blue)
U3P01618RT (Fluorouracil)
0 (Drug Carriers)
0 (Fullerenes)
7440-44-0 (Carbon)
CY3RNB3K4T (Proflavine)
0 (Antibiotics, Antineoplastic)
0 (Antineoplastic Agents)
تواريخ الأحداث: Date Created: 20240525 Date Completed: 20240525 Latest Revision: 20240529
رمز التحديث: 20240529
مُعرف محوري في PubMed: PMC11127958
DOI: 10.1038/s41598-024-62483-4
PMID: 38796555
قاعدة البيانات: MEDLINE
الوصف
تدمد:2045-2322
DOI:10.1038/s41598-024-62483-4