Recent Advances on Molecular Modeling in Pharmaceutics

A special issue of Pharmaceutics (ISSN 1999-4923). This special issue belongs to the section "Pharmaceutical Technology, Manufacturing and Devices".

Deadline for manuscript submissions: 30 October 2025 | Viewed by 586

Special Issue Editor


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Guest Editor
Department of Organic and Physical Chemistry, Faculty of Pharmacy, Medical University of Warsaw, Warsaw, Poland
Interests: cyclodextrins; polymorphism; crystals; inclusion complexes; calculations; quantum mechanics; GIPAW, GIAO, CASTEP; phase transition
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Special Issue Information

Dear Colleagues,

The application of various molecular modeling methods in pharmaceutics is highly appreciated and well established. Due to the great variety of such techniques, the in silico calculations can be used not only to predict the outcomes of experiments but also to explain, at the molecular level, the obtained results. Therefore, their application can save time and reduce the costs of experiments, particularly in the field of pharmaceutics. Moreover, with the constant increase in computational power, the results of such calculations and simulations are becoming more accurate and, thus, more helpful.

This Special Issue will gather studies in which particular attention is paid to the application, benchmarking, and evaluation of various molecular modeling methods, conducted at both the quantum mechanical (QC) and molecular mechanics (MM) levels of theory, related to the field of pharmaceutics, especially pharmaceutical formulation, process development, drug delivery, pharmacokinetics, and biopharmaceutics.

Original research papers, both experimental and theoretical, and review articles are welcome for this Special Issue. The results of theoretical calculations should be supported by comparison with experimental outcomes, particularly biological or chemical experiments.

Dr. Łukasz Szeleszczuk
Guest Editor

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Keywords

  • DFT
  • quantum mechanics
  • molecular mechanics
  • quantum chemistry
  • molecular dynamics
  • adsorption simulations
  • molecular modeling
  • pharmacokinetics
  • biopharmaceutics

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Published Papers (1 paper)

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Research

32 pages, 6157 KiB  
Article
mPEG-PCL Nanoparticles to Improve Oral Bioavailability of Acalabrutinib: Effect of Polymer Lipophilicity and Hydrophilicity on Physicochemical Properties and In Vivo Performance in Rats
by Swagata Sinha, Punna Rao Ravi, Sahadevan Rajesh Rashmi and Łukasz Szeleszczuk
Pharmaceutics 2025, 17(6), 774; https://doi.org/10.3390/pharmaceutics17060774 - 13 Jun 2025
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Abstract
Background/Objectives: This research focuses on the development and optimization of polymer–lipid hybrid nanoparticles (PLHNs) using two grades of mPEG-PCL co-polymers in combination with DPPC and lecithin to address the biopharmaceutical challenges of acalabrutinib (ACP), a selective treatment for different hematological malignancies. Methods: [...] Read more.
Background/Objectives: This research focuses on the development and optimization of polymer–lipid hybrid nanoparticles (PLHNs) using two grades of mPEG-PCL co-polymers in combination with DPPC and lecithin to address the biopharmaceutical challenges of acalabrutinib (ACP), a selective treatment for different hematological malignancies. Methods: Variations in the mPEG-to-ε-caprolactone ratio influenced both the molecular weight (Mw) of the synthesized co-polymers and their aqueous phase affinity. The ACP-loaded PLHNs (ACP-PLHNs) were optimized using a circumscribed central composite design. The in vivo studies were performed in Wistar rats. Results: The lipophilic mPEG-PCL (Mw = 9817.67 Da) resulted in PLHNs with a particle size of 155.91 nm and 40.08% drug loading, while the hydrophilic mPEG-PCL (Mw = 23,615.84 Da) yielded PLHNs with a relatively larger size (223.46 nm) and relatively higher drug loading (46.59%). The drug release profiles were polymer-grade dependent: lipophilic ACP-PLHNs (lACP-PLHNs) sustained release up to 30 h in pH 7.2 buffer, while hydrophilic ACP-PLHNs (hACP-PLHNs) completed release within 24 h. Stability studies showed greater stability for lACP-PLHNs, likely due to reduced molecular rearrangement from the chemically stable lipophilic co-polymer. Conclusions: Oral administration of both formulations exhibited a 2-fold (p < 0.001) improvement in the Cmax and AUC0-tlast and a 3.9-fold (p < 0.001) increase in the relatively oral bioavailability compared to the conventional ACP suspension in male wistar rats. Full article
(This article belongs to the Special Issue Recent Advances on Molecular Modeling in Pharmaceutics)
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