Computational approaches to delivery of anticancer drugs with multidimensional nanomaterials

Shubhangi Shukla, Jacek Jakowski, Sachin Kadian, Roger J. Narayan

Research output: Contribution to journalReview articlepeer-review

12 Scopus citations

Abstract

Functionalized nanotubes (NTs), nanosheets, nanorods, and porous organometallic scaffolds are potential in vivo carriers for cancer therapeutics. Precise delivery through these agents depends on factors like hydrophobicity, payload capacity, bulk/surface adsorption, orientation of molecules inside the host matrix, bonding, and nonbonding interactions. Herein, we summarize advances in simulation techniques, which are extremely valuable in initial geometry optimization and evaluation of the loading and unloading behavior of encapsulated drug molecules. Computational methods broadly involve the use of quantum and classical mechanics for studying the behavior of molecular properties. Combining theoretical processes with experimental techniques, such as X-ray crystallography, NMR spectroscopy, and bioassays, can provide a more comprehensive understanding of the structure and function of biological molecules. This integrated approach has led to numerous breakthroughs in drug discovery, enzyme design, and the study of complex biological processes. This short review provides an overview of results and challenges described from erstwhile investigations on the molecular interaction of anticancer drugs with nanocarriers of different aspect ratios.

Original languageEnglish
Pages (from-to)4149-4158
Number of pages10
JournalComputational and Structural Biotechnology Journal
Volume21
DOIs
StatePublished - Jan 2023

Funding

Theoretical calculations used computational resources of the ACCESS (Advanced Cyberinfrastructure Coordination Ecosystem: Services & Support) program through allocation TG-DMR110037. This work was conducted as part of a user project at the Center for Nanophase Materials Sciences (CNMS), which is a US Department of Energy Office of Science User Facility supported by the US DOE , Office of Basic Energy Sciences , under Contract No. DE-AC05-00OR22725 .

Keywords

  • Drug delivery
  • Force fields
  • Graphene oxide
  • Molecular dynamics
  • Molecular mechanics
  • Nanotubes

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