ArticleACS omega2022
Understanding the Effect of Functionalization on Loading Capacity and Release of Drug from Mesoporous Silica Nanoparticles: A Computationally Driven Study.
Article in ACS omega, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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Who cites it
13 citing papers in PubMed.
- Development of Imperatorin Nanostructured Lipid Carriers with Grape Seed Oil for Boosting Oral Absorption and Antioxidant Capacity.Molecules (Basel, Switzerland) · 2026Article
- Onosma armenum Extract Loaded Mesoporous Silica Nanoparticles for the Prevention of Biofilm-Associated Infections.ChemistryOpen · 2026Article
- Informing development of brain cancer therapies within "preclinical trials" using ex vivo patient tumors.Advanced drug delivery reviews · 2026Review
- Comprehensive Review of Mesoporous Carbon and Mesoporous Silica in Poorly Soluble Drug Delivery: Insights into Drug Loading, Dissolution, Stability, and Pharmacological Performance.International journal of nanomedicine · 2026Review
- Article
- Silica Nanoparticles: A Promising Vehicle for Anti-Cancer Drugs Delivery.AAPS PharmSciTech · 2025Review
- Article
- Surface Modification of Mesoporous Silica Nanoparticles for Application in Targeted Delivery Systems of Antitumour Drugs.Polymers · 2024Review
- Temperature-Driven Structural Evolution during Preparation of MCM-41 Mesoporous Silica.Materials (Basel, Switzerland) · 2024Article
- Synergistic anticancer effect of Pistacia lentiscus essential oils and 5-Fluorouracil co-loaded onto biodegradable nanofibers against melanoma and breast cancer.Discover nano · 2024Article
- Nanocomposite based on GdHeliyon · 2023Article
- Increasing Bioavailability of Trans-Ferulic Acid by Encapsulation in Functionalized Mesoporous Silica.Pharmaceutics · 2023Article
- Article
Corrections and comments
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
MCM-41, a type of mesoporous silica nanoparticle, has garnered widespread interests as a useful carrier for drug delivery wherein the drug gets adsorbed into the pores of the carrier. To understand the adsorption mechanism and release of the drug at the molecular level, in the current study, it was attempted to generate a computational model for the loading of 5-fluorouracil (5-FU), a chemotherapeutic agent into surface-modified MCM-41. The molecular surface models of the mesoporous silica (MCM-41) nanoparticle with different surface substitutions were created. In the first stage, molecular mechanics (MM) simulations were carried out to obtain the optimized surface structures. Subsequently, a 5-FU drug molecule in its different forms was docked on top of different MCM-41 surfaces to understand the adsorption orientation and energetics. To further validate the results, more accurate quantum mechanical (QM) calculations were also carried out, and the energetics between the QM and MM calculations are found to be similar. All the substitutions (-NH
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