Published Paper Details:

Gastric cancer remains one of the most aggressive malignancies globally, with limited therapeutic outcomes due to late-stage diagnosis and drug resistance. Curcumin, a natural polyphenolic compound derived from Curcuma longa, has demonstrated potent anticancer activity through modulation of multiple cellular pathways. However, its clinical utility is severely hindered by poor solubility, low bioavailability, and rapid systemic elimination. Mesoporous silica nanoparticles (MSNs) offer a promising nanocarrier system to overcome these limitations, owing to their tunable pore structure, high surface area, and biocompatibility. This study investigates the interaction of curcumin and MSN-loaded curcumin (Cur-MSNs) with key gastric cancer molecular targets--HER2, MMP9, and VEGFR2--using a comprehensive computational pipeline. Molecular docking was performed using AutoDock to evaluate binding affinity and interaction profiles, followed by molecular dynamics (MD) simulations via GROMACS to assess the stability of protein-ligand complexes. The results revealed that Cur-MSNs exhibited enhanced binding affinity and more favorable interaction energy compared to free curcumin. MD simulation confirmed increased complex stability, reflected in reduced RMSD and RMSF values and more consistent hydrogen bonding. MM-PBSA analysis further indicated that Cur-MSNs had stronger binding free energy across all targets. ADMET predictions also suggested improved pharmacokinetic profiles for the MSN-based formulation. These findings underscore the potential of Cur-MSNs as an efficient therapeutic strategy for targeted gastric cancer therapy. Future work will focus on in vitro and in vivo validation, as well as exploring AI-integrated computational models for broader oncological applications.