Tuning surface properties of thiophene-based thin films on glass substrates for cancer cell adhesion, drug release control, and computational analysis.

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

Original Publication: London : Nature Publishing Group, copyright 2011-

Thiophenes*/chemistry ; Thiophenes*/pharmacology ; Cell Adhesion*/drug effects ; Glass*/chemistry ; Drug Liberation*; Janus Kinase 1/metabolism ; Janus Kinase 1/chemistry ; Antineoplastic Agents/pharmacology ; Antineoplastic Agents/chemistry ; Humans ; Molecular Docking Simulation ; Surface Properties ; Hep G2 Cells ; Density Functional Theory

This study explores the potential of six novel thiophene derivative thin films (THIOs) for reducing cancer cell adhesion and enhancing controlled drug release on inert glass substrates. Thiophene derivatives 3a-c and 5a-c were synthesized and characterized using IR, ¹H NMR, ¹³C NMR, and elemental analysis before being spin-coated onto glass to form thin films. SEM analysis and roughness measurements were used to assess their structural and functional properties. Biological evaluations demonstrated that the films significantly reduced HepG2 liver cancer cell adhesion (~ 78% decrease vs. control) and enabled controlled drug release, validated through the Korsmeyer-Peppas model (R² > 0.99). Theoretical studies, including in-silico target prediction, molecular docking with JAK1 (PDB: 4E4L), and DFT calculations, provided insights into the electronic properties and chemical reactivity of these compounds. Notably, compound 5b exhibited the best binding energy (-7.59 kcal/mol) within the JAK1 pocket, aligning with its observed apoptotic behavior in cell culture. DFT calculations further revealed that 5b had the lowest calculated energy values; -4.89 eV (HOMO) and - 3.22 eV (LUMO), and the energy gap was found to be 1.66 eV, supporting its role in JAK1 inhibition and cancer cell adhesion reduction. These findings underscore the promise of thiophene derivatives in biomedical applications, potentially leading to safer surgical procedures and more effective localized drug delivery systems.
(© 2025. The Author(s).)

Declarations. Competing interests: The authors declare no competing interests.

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Keywords: Cancer adhesion; DFT; Docking; Drug release; Hepatocellular; Thin film; Thin film glass; Thiophene

0 (Thiophenes)
EC 2.7.10.2 (Janus Kinase 1)
0 (Antineoplastic Agents)
EC 2.7.10.2 (JAK1 protein, human)

Date Created: 20250620 Date Completed: 20250624 Latest Revision: 20250624

20260130

PMC12181427

10.1038/s41598-025-05691-w

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