Summary of Computational Modeling for the Design and Development of Nano-Based Drug Delivery Systems

Document Type

Article

Abstract

Study Background: The review paper titled “Computational modeling for the design and development of nano-based drug delivery systems” by Dr. Usha Y. Nayak, Ashwini T, Dr. Reema Narayan, and Padmaja A. Shenoy focuses on the use of computational simulation tools in the formulation and development of nanoparticle-based drug delivery systems. The review highlights the advantages of computational models in predicting crucial aspects such as drug excipient compatibility, solubility, drug loading, release rates, stability, and interaction with biological systems.

Research Goals and Hypotheses: The primary objective is to evaluate the application of various computational modeling tools in the design and optimization of nanoparticle formulations to enhance drug delivery efficiency.

Methodological Approach:

  1. 1. Utilization of computational fluid dynamics (CFD), dissipative particle dynamics (DPD), coarse-grained molecular dynamics (CG-MD), quantum mechanical methods, atomistic molecular dynamics, quantitative structure-activity relationships (QSAR), discrete element modeling, pharmacokinetic/pharmacodynamic (PK/PD) modeling, and physiologically based pharmacokinetic (PBPK) modeling.

  1. The current review focuses on the relevance of these computational simulation modeling tools in developing diverse organic and inorganic nanoplatforms used in drug delivery, assessing their ability to predict excipient compatibility, solubility, drug loading capacity, release rates, stability, and transportation through biological systems.

Results and Discoveries:

  1. Computational models provide significant insights into the nanoformulation process, enabling efficient screening of drug and carrier candidates.
  1. These tools facilitate predicting optimal drug loading, stability, and reduced toxicity, streamlining the experimental process, and reducing trial-and-error experiments.
  1. The review emphasizes the role of computational models in overcoming challenges in nanoformulation development, leading to improved design and efficacy of nanoparticle-based drug delivery systems. It highlights the relevance of these computational simulation modeling tools in designing diverse organic and inorganic nanoplatforms used in drug delivery.

Citation to the base paper: P. Mascheroni, B.A. Schrefler, In Silico Models for Nanomedicine: Recent Developments, Curr. Med. Chem. 25 (2018) 4192–4207.

Publication Date

2022

Recommended Citation

Ashwini T., Narayan, R., Shenoy, P. A., & Nayak, U. Y. (2022). Computational modeling for the design and development of nano based drug delivery systems. Journal of Molecular Liquids, 368, 120596.

Publication Date

2022

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