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Crystals
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Crystal Engineering for Pharmaceutical Solids: Benefits and Challenges
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Crystal Engineering for Pharmaceutical Solids: Benefits and Challenges

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Crystal Engineering".

Deadline for manuscript submissions: closed (15 September 2022) | Viewed by 12964

Special Issue Editors

Dr. Changquan Calvin Sun

E-Mail Website
Guest Editor
Department of Pharmaceutics, University of Minnesota, Minneapolis, MN 55455, USA
Interests: formulation; solid-state chemistry; powder technology; crystal engineering; materials science and engineering; drug solubilization; mechanical properties
Special Issues, Collections and Topics in MDPI journals
Dr. Bhupinder Sandhu

E-Mail Website
Guest Editor
Gossamer Bio, Drug Product Development, San Diego, CA 92121, USA
Interests: crystallization; cocrystals; salts; hydrates; solid-form ID; polymorph; preformulation; crystal engineering
Dr. Harsh S. Shah

E-Mail Website
Guest Editor
Senior Scientist, J-Star Research Inc., Cranbury, NJ 08512, USA
Interests: formulation; preformulation; solid-form analysis; crystallization; cocrystals; salts; hydrates; solvates; virtual screening; crystal structure prediction

Special Issue Information

Dear Colleagues,

We are the guest editors of this Special Issue of Crystals, focusing on “Crystal Engineering for Pharmaceutical Solids”, and would like to invite you to submit original research as well as review papers on topics of your choosing.

Approximately 90% of new chemical entities and 40% of currently marketed drugs belong to the Biopharmaceutical Classification System (BCS) II and IV classes. The increasing prevalence of poor water solubility and low number of drugs in development provide notable risks concerning the new products, demonstrating low and erratic bioavailability with consequences regarding their safety and efficacy, particularly for drugs delivered through the oral route of administration.

As a result, the absorption of drugs in the gastrointestinal tract is limited, and, subsequently, clinical applications of drugs are hindered. In this regard, the physicochemical properties of pharmaceutical solids considerably influence the performance of drug products. To date, several solid-state strategies have been applied to tune the properties of APIs, such as polymorphs, hydrates, solvates, salts and cocrystals, having attracted increased interest from both industrial and academic researchers. More recently, computation approaches, such as crystal structure prediction and cocrystal prediction tools, have been implemented to guide scientists’ experimental efforts in finding a desired suitable solid form.

The Special Issue aims to highlight crystal engineering benefits as well as challenges in support of overall drug product development activities in the pharmaceutical industry, with the goal of offering research scientists an opportunity for their hard-work and exciting results to gain a wider exposure. We aim to cover a range of topics within the scope of the journal, are open to discussion regarding the subject of your submission, encourage manuscripts created in collaboration with colleagues and would like to request submission by September  2022.

Dr. Changquan Calvin Sun
Dr. Bhupinder Sandhu
Dr. Harsh S. Shah
Guest Editors

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. Crystals is an international peer-reviewed open access monthly 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 2100 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

  • cocrystals
  • salts
  • pharmaceutical solids
  • crystal engineering
  • solubility
  • bioavailability
  • drug product

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Further information on MDPI's Special Issue policies can be found here.

Published Papers (3 papers)

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Research

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11 pages, 1737 KiB  
Article
(Z)-2-(2-(Anthracen-9-ylmethylene)hydrazineyl)pyrimidine-rhodium(III): Crystal Structure and DNA Binding Property
by Qianjun Deng, Zitian Tang, Ruixue Liu, Yuan Liu, Huaxuan Liang and Yancheng Liu
Crystals 2022, 12(11), 1664; https://doi.org/10.3390/cryst12111664 - 18 Nov 2022
Viewed by 1436
Abstract
A new rhodium(III) complex of a 9-anthrahydrazone ligand ((Z)-2-(2-(Anthracen-9-ylmethylene)hydrazineyl)pyrimidine, 9-PMAH) is six-coordinated respectively by one bidentate ligand, one solvent DMSO, and three chlorides, to form a distorted octahedral coordination geometry. The ligand chelates to Rh(III) via the hydrazone N atom (N1) and pyrimidine [...] Read more.
A new rhodium(III) complex of a 9-anthrahydrazone ligand ((Z)-2-(2-(Anthracen-9-ylmethylene)hydrazineyl)pyrimidine, 9-PMAH) is six-coordinated respectively by one bidentate ligand, one solvent DMSO, and three chlorides, to form a distorted octahedral coordination geometry. The ligand chelates to Rh(III) via the hydrazone N atom (N1) and pyrimidine N atom (N3), whereas DMSO coordinates to Rh(III) via the S atom. The three chloride ligands (Cl1, Cl2, and Cl3) are in a mer-configuration of the octahedron, with the DMSO cis- to the pyrimidine nitrogen. In solution, the complex may exist in the positively charged species, [RhIIICl2(DMSO)(9-PMAH)]+, but can be stable in this mode for no less than 48 h. It was suggested by the fluorescence spectroscopic analysis that the complex showed much higher intercalative binding ability with ct-DNA than the typical DNA intercalator, EtBr. Full article
(This article belongs to the Special Issue Crystal Engineering for Pharmaceutical Solids: Benefits and Challenges)
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16 pages, 5876 KiB  
Article
Experimental and Hirshfeld Surface Investigations for Unexpected Aminophenazone Cocrystal Formation under Thiourea Reaction Conditions via Possible Enamine Assisted Rearrangement
by Asma Khurshid, Aamer Saeed, Tuncer Hökelek, Umama Taslim, Madiha Irfan, Saba Urooge Khan, Aneela Iqbal and Hesham R. El-Seedi
Crystals 2022, 12(5), 608; https://doi.org/10.3390/cryst12050608 - 25 Apr 2022
Cited by 7 | Viewed by 2671
Abstract
Considering the astounding biomedicine properties of pharmaceutically active drug, 4-aminophenazone, also known as 4-aminoantipyrine, the work reported in this manuscript details the formation of novel cocrystals of rearranged 4-aminophenazone and 4-nitro-N-(4-nitrobenzoyl) benzamide in 1:1 stoichiometry under employed conditions for thiourea synthesis [...] Read more.
Considering the astounding biomedicine properties of pharmaceutically active drug, 4-aminophenazone, also known as 4-aminoantipyrine, the work reported in this manuscript details the formation of novel cocrystals of rearranged 4-aminophenazone and 4-nitro-N-(4-nitrobenzoyl) benzamide in 1:1 stoichiometry under employed conditions for thiourea synthesis by exploiting the use of its active amino component. However, detailed analysis via various characterization techniques such as FT-IR, nuclear magnetic resonance spectroscopy and single crystal XRD, for this unforeseen, but useful cocrystalline synthetic adduct (4 and 5) prompted us to delve into its mechanistic pathway under provided reaction conditions. The coformer 4-nitro-N-(4-nitrobenzoyl) benzamide originates via nucleophilic addition reaction following tetrahedral mechanism between para-nitro substituted benzoyl amide and its acid halide (1). While the enamine nucleophilic addition reaction by 4-aminophenazone on 4-nitrosubstituted aroyl isothiocyanates under reflux temperature suggests the emergence of rearranged counterpart of cocrystal named N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carbonothioyl)-4-nitrobenzamide. Crystallographic studies reveal triclinic system P-1 space group for cocrystal (4 and 5) and depicts two different crystallographically independent molecules with prominent C–H···O and N–H···O hydrogen bonding effective for structure stabilization. Hirshfeld surface analysis also displays hydrogen bonding and van der Waals interactions as dominant interactions in crystal packing. Further insight into the cocrystal synthetic methodologies supported the occurrence of solution-based evaporation/cocrystallization methodology in our case during purification step, promoting the synthesis of this first-ever reported novel cocrystal of 4-aminophenazone with promising future application in medicinal industry. Full article
(This article belongs to the Special Issue Crystal Engineering for Pharmaceutical Solids: Benefits and Challenges)
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Review

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27 pages, 1625 KiB  
Review
Cocrystals and Drug–Drug Cocrystals of Anticancer Drugs: A Perception towards Screening Techniques, Preparation, and Enhancement of Drug Properties
by Divya Dhatri Kara and Mahalaxmi Rathnanand
Crystals 2022, 12(10), 1337; https://doi.org/10.3390/cryst12101337 - 21 Sep 2022
Cited by 15 | Viewed by 8182
Abstract
The most favored approach for drug administration is the oral route. Several anticancer drugs come under this category and mostly lack solubility and oral bioavailability, which are the most common causes of inadequate clinical efficiency. Enhancing oral absorption of anticancer drugs with low [...] Read more.
The most favored approach for drug administration is the oral route. Several anticancer drugs come under this category and mostly lack solubility and oral bioavailability, which are the most common causes of inadequate clinical efficiency. Enhancing oral absorption of anticancer drugs with low aqueous solubility and drug impermeability is currently an effective area of research. Many scientists have looked into pharmaceutical cocrystals as a way to improve the physicochemical properties of several anticancer drugs. Benefits of pharmaceutical cocrystals over other solid forms may include improved solubility, bioavailability, and a reduced susceptibility for phase transition. Cocrystal strategy also stands as a green synthesis tool by using very limited organic solvents during its formulation. Having so many advantages, to date, the reported cocrystals and drug–drug cocrystals of anticancer drugs are limited. Here we review the pharmaceutical cocrystals and drug–drug cocrystals of the anticancer drugs reported in the last decade and their future in imaging, and also shed light on the opportunities and challenges for the development of anticancer drug cocrystals. Full article
(This article belongs to the Special Issue Crystal Engineering for Pharmaceutical Solids: Benefits and Challenges)
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