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Solubility and Solubilization of Drugs: Modeling and Thermodynamic Analysis
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Solubility and Solubilization of Drugs: Modeling and Thermodynamic Analysis

A special issue of Liquids (ISSN 2673-8015).

Deadline for manuscript submissions: 31 January 2025 | Viewed by 5051

Special Issue Editor

Prof. Dr. Daniel Ricardo Delgado

E-Mail Website
Guest Editor
Programa de Ingeniería Civil, Grupo de Investigación de Ingenierías UCC-Neiva, Facultad de Ingeniería, Sede Neiva, Universidad Cooperativa de Colombia, Neiva 410001, Colombia
Interests: solubility; thermodynamic analysis; modeling and simulation

Special Issue Information

Dear Colleagues,

Solubility is one of the most important physicochemical properties in the research and development of pharmaceutical products since it affects their biopharmaceutical and pharmacokinetic characteristics. In this context, this Special Issue focuses on the development of strategies that improve the solubility of an active pharmaceutical ingredient (API), such as the use of cosolvents, surfactants, physical modification of the API, pH control, complex formation, and the use of co-solutes; these are some of the most relevant lines of research in pharmaceutical sciences presently.

In this context, understanding the energetic phenomena involved in the dissolution process allows understanding of the possible molecular interactions involved to be developed which, in turn, could facilitate the development of more rational and efficient design processes. In this way, the development of mathematical models, as well as the simulation of phenomena, have been consolidated as relevant research subjects in the area of solubility.

It is expected that this Special Issue will compile the experiences of different experts in the area, consolidating a document that, in addition to presenting the most recent advances in the subject of drug solubility, allows the subject to be theorized and the fundamental concepts of this topic to be strengthened.

Prof. Dr. Daniel Ricardo Delgado
Guest Editor

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Liquids is an international peer-reviewed open access quarterly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 1000 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • solubility
  • solubilization
  • modeling
  • thermodynamics
  • co-solvency
  • preferential solvation
  • drugs
  • molecular interactions
  • phase equilibria

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Published Papers (3 papers)

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20 pages, 5862 KiB  
Article
A Benchmark Test of High-Throughput Atomistic Modeling for Octa-Acid Host–Guest Complexes
by Xiaohui Wang, Zhe Huai, Lei Zheng, Meili Liu and Zhaoxi Sun
Liquids 2024, 4(3), 485-504; https://doi.org/10.3390/liquids4030027 - 10 Jul 2024
Viewed by 752
Abstract
Years of massive applications of high-throughput atomistic modeling tools such as molecular docking and end-point free energy calculations in the drug industry and academic exploration have made them indispensable parts of hierarchical screening. While the similarities between host–guest and protein–ligand complexes lead to [...] Read more.
Years of massive applications of high-throughput atomistic modeling tools such as molecular docking and end-point free energy calculations in the drug industry and academic exploration have made them indispensable parts of hierarchical screening. While the similarities between host–guest and protein–ligand complexes lead to the direct extension of techniques for protein–ligand screening to host–guest systems, the practical performance of these hit identification tools remains unclear in host-–-guest binding. Recent reports on specific host–guest complexes suggest that the experience on the accuracy ladder accumulated from protein–ligand cases could be invalid in host–guest complexes, which makes it an urgent need to perform a systematic benchmark to secure solid numerical supports and guidance of practical setups. Concerning molecular docking, there still lacks a comprehensive benchmark considering popular docking programs. As for end-point reranking, quantitative and rigorous free energy estimation via end-point formulism requires establishing statistically meaningful measurements of uncertainties due to finite sampling, which is neglected or underestimated by a significant portion in almost all main-stream applications. Further, a face-to-face comparison between different screening tools is required for the design of a hierarchical workflow. To fill the above-mentioned critical gaps, in this work, using a dataset containing tens of host–guest complexes involving basket-like macromolecular hosts from the octa acid family, we extensively benchmark seven academic docking protocols and perform post-docking end-point rescoring with twenty protocols. The resulting comprehensive benchmark provides conclusive pictures of the practical value of docking and end-point screening in OA host–guest binding. Full article
(This article belongs to the Special Issue Solubility and Solubilization of Drugs: Modeling and Thermodynamic Analysis)
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12 pages, 574 KiB  
Article
Revisiting the Total Hildebrand and Partial Hansen Solubility Parameters of Analgesic Drug Meloxicam
by Darío A. Tinjacá, Fleming Martinez, María Angeles Peña, Abolghasem Jouyban and William E. Acree, Jr.
Liquids 2023, 3(4), 469-480; https://doi.org/10.3390/liquids3040030 - 30 Nov 2023
Cited by 3 | Viewed by 1343
Abstract
The reported total Hildebrand solubility parameter (δ2) value of meloxicam, as calculated based on the group contribution method proposed by Fedors, was compared with those estimated based on the maximum solubility peaks observed in different aqueous cosolvent systems at T [...] Read more.
The reported total Hildebrand solubility parameter (δ2) value of meloxicam, as calculated based on the group contribution method proposed by Fedors, was compared with those estimated based on the maximum solubility peaks observed in different aqueous cosolvent systems at T = 298.15 K. Thus, the observed δ2 values varied from (19.8 to 29.1) MPa1/2, respectively. Moreover, the Hansen solubility parameters (HSPs) and the total Hildebrand solubility parameter were also determined by using the Bustamante regression method with the reported experimental solubility values of meloxicam in 31 neat solvents (30 organic solvents and water), obtaining the values: δd = 19.9 MPa1/2, δp = 16.9 MPa1/2, δh = 5.7 MPa1/2, and δT = 26.7 MPa1/2. Furthermore, the HSPs of meloxicam were also estimated based on the Hoftyzer–van Krevelen group contribution method, obtaining the values: δd = 17.9 MPa1/2, δp = 20.3 MPa1/2, and δh = 9.2 MPa1/2, and the total solubility parameter as: δT = 28.6 MPa1/2. In addition, the Kamlet–Abboud–Taft linear solvation energy relationship (KAT-LSER) model was also employed to evaluate the role of different intermolecular interactions on the dissolution of meloxicam in different solvents that varied in terms of polarity and hydrogen bonding capability. Full article
(This article belongs to the Special Issue Solubility and Solubilization of Drugs: Modeling and Thermodynamic Analysis)
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12 pages, 662 KiB  
Article
Abraham Model Descriptors for Vitamin K4: Prediction of Solution, Biological and Thermodynamic Properties
by Saikiran Motati, Ramya Motati, Trisha Kandi and William E. Acree, Jr.
Liquids 2023, 3(4), 402-413; https://doi.org/10.3390/liquids3040025 - 2 Oct 2023
Cited by 1 | Viewed by 1285
Abstract
Spectrophotometric measurements were used to determine the mole fraction solubilities of vitamin K4 dissolved in cyclohexane, methylcyclohexane, 1-heptanol, 2-butanol, 2-pentanol, 2-methyl-1-butanol, 4-methyl-2-pentanol, and cyclopentanol at 298.15 K. Results from our experimental measurements, combined with the published solubility data, are used to calculate the [...] Read more.
Spectrophotometric measurements were used to determine the mole fraction solubilities of vitamin K4 dissolved in cyclohexane, methylcyclohexane, 1-heptanol, 2-butanol, 2-pentanol, 2-methyl-1-butanol, 4-methyl-2-pentanol, and cyclopentanol at 298.15 K. Results from our experimental measurements, combined with the published solubility data, are used to calculate the solute descriptors of the vitamin K4 solute. The calculated solute descriptors describe the observed solubility data to within an overall standard deviation of 0.110 log units. The calculated solute descriptors were also used to estimate the several blood-to-rat tissue partition coefficients of vitamin K4, as well as the equilibrium vapor pressure above the solid vitamin at 298 K, and the vitamin’s enthalpy of solvation in both water and in 1,4-dioxane organic mono-solvent. Full article
(This article belongs to the Special Issue Solubility and Solubilization of Drugs: Modeling and Thermodynamic Analysis)
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