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

## TL;DR

This paper investigates new thiophene-based thin films that reduce cancer cell adhesion and enable controlled drug release, with potential applications in biomedical devices and localized drug delivery.

## Contribution

The study introduces novel thiophene derivatives that show significant cancer cell adhesion reduction and drug release control, supported by experimental and computational analyses.

## Key findings

- Thiophene derivative films reduced HepG2 liver cancer cell adhesion by ~78% compared to controls.
- Compound 5b showed the best binding energy (-7.59 kcal/mol) with JAK1 and lowest HOMO/LUMO energies.
- Drug release from the films followed the Korsmeyer-Peppas model with R² > 0.99, indicating controlled release behavior.

## Abstract

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.

The online version contains supplementary material available at 10.1038/s41598-025-05691-w.