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Crystals
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Pharmaceutical Crystal and Process Engineering
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Pharmaceutical Crystal and Process Engineering

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

Deadline for manuscript submissions: closed (30 June 2023) | Viewed by 8780

Special Issue Editors

Dr. Weiwei Tang

E-Mail Website
Guest Editor
School of Chemical Engineering and Technology, State Key Laboratory of Chemical Engineering, The Co-Innovation Center of Chemistry and Chemical Engineering of Tianjin, Tianjin University, Tianjin 300072, China
Interests: Indursitial crystallization; crystal engineering; crystal growth; nucleation; pathological crystallization; biomineralization; enantiomers; chiral resolution; tautomers
Dr. Jingcai Cheng

E-Mail Website
Guest Editor
Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, China
Interests: CFD; numerical simulation of crystallization; mixing; crystallizer modelling and design; population balance modelling
Dr. Wei Du

E-Mail Website
Guest Editor
College of Chemical Engineering and Materials Science, Tianjin University of Science and Technology, Tianjin 300457, China
Interests: molecular self-assembly; molecular conformational flexibility; the relationship between molecular structure, crystal structure, and the properties of the materials
Dr. Wei Gao

E-Mail Website
Guest Editor
Jiangsu Hengrui Medicine Co,.ltd, Suzhou 215000, China
Interests: crystal engineering; co-crystal; drug delivery; lipid nanoparticle; targeted drug delivery; nanocrystal
Dr. Zhengjie Meng

E-Mail Website
Guest Editor
School of Biotechnology and Pharmaceutical Engineering, Nanjing Tech University, Nanjing 211816, China
Interests: nanocrystal; targeted drug delivery; nanotoxicity; nano-pharmacokinetics; continuous manufacturing

Special Issue Information

Dear Colleagues,

We are delighted to invite you submit an article for a Special Issue of Crystals titled “Pharmaceutical Crystals and Process Engineering”. In focus are understandings and engineering of pharmaceutical crystals with tunable physiochemical properties and crystallization processes from the perspectives of both chemical and crystal engineering.

Crystals are the most used solid-state form in pharmaceuticals. Understanding and engineering pharmaceutical crystals with desirable physiochemical properties are essential aspects of drug development and manufacturing. Over the past decades of intense study, enormous efforts and achievements from the engineering and screening of new polymorphs to the design and development of multicomponent crystals including co-crystals and salts were made for tuning physiochemical properties such as solubility, stability, hygroscopicity, and mechanical properties. The fulfilment of these significant advances in pharmaceutical crystal development is beneficial for advancing our understanding of both crystal engineering and crystallization process engineering.

The goal of this Special Issue on “Pharmaceutical Crystals and Process Engineering” is thus to publish novel findings and engineering developments in pharmaceutical crystals and crystallization processing. This includes the design, screening, and synthesis of polymorphs, co-crystals, salts, and solvates with tunable physiochemical properties, as well as fundamental and engineering issues regarding to crystallization processes (e.g., crystal nucleation, continuous crystallization, modelling and design of crystallizers, mixing and CFD simulation of crystallization process).

The present Special Issue lists some keywords as a guide for submissions, but other contributions dealing with other innovative findings in pharmaceutical science and engineering are also welcome.

Dr. Weiwei Tang
Dr. Jingcai Cheng
Dr. Wei Du
Dr. Wei Gao
Dr. Zhengjie Meng
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 2600 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

  • crystal engineering
  • polymorph
  • co-crystals
  • salts
  • solvate
  • crystallography
  • molecular interactions
  • nano-pharmacokinetics
  • nanotoxicity
  • crystallization
  • crystal nucleation
  • processing engineering
  • CFD
  • crystallizer modeling and design

Published Papers (4 papers)

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Research

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21 pages, 3379 KiB  
Article
A Combination of Virtual and Experimental Screening Tools for the Prediction of Nitrofurantoin Multicomponent Crystals with Pyridine Derivatives
by Alex N. Manin, Alexander P. Voronin, Denis E. Boycov, Ksenia V. Drozd, Andrei V. Churakov and German L. Perlovich
Crystals 2023, 13(7), 1022; https://doi.org/10.3390/cryst13071022 - 28 Jun 2023
Viewed by 809
Abstract
Thirty-four binary systems of nitrofurantoin with pyridine derivatives were analyzed by combining virtual (molecular complementarity prediction and hydrogen bond propensity calculations) and experimental (liquid-assisted grinding) screening methods. A new modification of the hydrogen bond propensity calculation method (the integrated hydrogen bond propensity calculation [...] Read more.
Thirty-four binary systems of nitrofurantoin with pyridine derivatives were analyzed by combining virtual (molecular complementarity prediction and hydrogen bond propensity calculations) and experimental (liquid-assisted grinding) screening methods. A new modification of the hydrogen bond propensity calculation method (the integrated hydrogen bond propensity calculation method) with significantly improved virtual screening efficiency was proposed. Novel cocrystals of nitrofurantoin with 3-aminopyridine and 2-(1H-Imidazol-2-yl)pyridine were discovered. The crystal structures of the new cocrystals were determined from single-crystal X-ray diffraction data, and the hydrogen bond patterns were studied in conjunction with the Molecular Electrostatic Potential maps of the components. The nitrofurantoin cocrystal with 3-aminopyridine was found to exist in two polymorphic modifications. The origins of the different stability of the polymorphic forms were rationalized both in terms of total lattice enthalpy and free energy derived from periodic DFT-D3 calculations and in terms of the non-covalent interaction energy distribution in crystal. Full article
(This article belongs to the Special Issue Pharmaceutical Crystal and Process Engineering)
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14 pages, 3833 KiB  
Article
Investigation of Solid-State Hydrate-Anhydrous Phase Transformations of Dabigatran Etexilate Hemi-Edisylate
by Jin Feng, Changjin Lim, Sihyun Nam, Woojin Yoon, Hoseop Yun, Woo-Sik Kim and Ji-Hun An
Crystals 2023, 13(3), 424; https://doi.org/10.3390/cryst13030424 - 01 Mar 2023
Viewed by 1369
Abstract
In this study, a dabigatran etexilate edisylate (DBE) was prepared by the reaction crystallization of dabigatran etexilate (DBG) and edisilic acid. According to single crystal X-ray diffraction (SXRD), it was revealed that two DGB were combined with one edisylate and associated with one [...] Read more.
In this study, a dabigatran etexilate edisylate (DBE) was prepared by the reaction crystallization of dabigatran etexilate (DBG) and edisilic acid. According to single crystal X-ray diffraction (SXRD), it was revealed that two DGB were combined with one edisylate and associated with one water for DBE monohydrate. Additionally, the hot stage microscopy showed that the DBE monohydrate was transformed to DBE amorphous solid and then finally shifted to the DBE anhydrate in solid-state. Using powder X-ray diffraction (PXRD), differential scanning calorimetry (DSC), thermogravimetric analysis (TGA), and a hygroscopic test, it was confirmed that the phase transformation of DBE monohydrate to DBE anhydrate was irreversible. Additionally, any other crystal form of DBE anhydrate was not available because it was the most stable phase. Full article
(This article belongs to the Special Issue Pharmaceutical Crystal and Process Engineering)
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17 pages, 2972 KiB  
Article
Study on Thermodynamics and Kinetics of Cephalexin Enzymatic Hydrolysis and Its Process Development to Prepare 7-ADCA
by Junli Zhang, Erhong Duan, Songgu Wu, Zeren Shang, Baohong Hou, Junbo Gong and Hua Sun
Crystals 2022, 12(11), 1662; https://doi.org/10.3390/cryst12111662 - 18 Nov 2022
Viewed by 1704
Abstract
Cephalosporin enzymatic hydrolysis technology is a green technology for recovering 7-amino-3-deacetoxycephalosporanic acid (7-ADCA) from cephalosporin mother liquor. Solubility is critical for the production and purification of 7-ADCA. In this paper, the solubility of 7-ADCA and phenylglycine was measured. Solubility-temperature correlation model and solubility-pH [...] Read more.
Cephalosporin enzymatic hydrolysis technology is a green technology for recovering 7-amino-3-deacetoxycephalosporanic acid (7-ADCA) from cephalosporin mother liquor. Solubility is critical for the production and purification of 7-ADCA. In this paper, the solubility of 7-ADCA and phenylglycine was measured. Solubility-temperature correlation model and solubility-pH correlation model were investigated, and Akaike information criterion (AIC) analysis was performed. The kinetic parameters of the enzymatic hydrolysis reaction of cephalexin, cefradine, and cefadroxil were determined, and the reaction rates under different substrate concentrations were measured, and the Lineweaver–Burk double-reciprocal equation was used to draw a graph. The Michaelis constants Km/(mg/mL) were 73.98, 583.84, 38.66, Vmax/(mg/mL·min) 4.20, 16.00, 1.96, respectively. The experimental results show that amphoteric compounds and buffers can prompt the reaction, low concentration of methanol promotes the reaction, while high concentration of methanol inhibits the reaction, and ethanol, isopropanol, tetrahydrofuran (THF), dimethyl sulfoxide (DMSO), ethylene glycol (EG), 1,4-dioxane all have different degrees of inhibition on the reaction speed. Finally, based on thermodynamic and kinetic studies, a process technology for the preparation of 7-ADCA by hydrolysis catalyzed of cephalexin was developed. It was confirmed that the proposed process route of preferential removal of phenylglycine by elution and/or cooling crystallization was reasonable and effective. The 7-ADCA crystal products obtained by crystallization were characterized by PXRD, thermal analysis, infrared, electron microscope, and high-performance liquid chromatography (HPLC). Full article
(This article belongs to the Special Issue Pharmaceutical Crystal and Process Engineering)
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Review

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25 pages, 3527 KiB  
Review
Molecular Mechanism of Organic Crystal Nucleation: A Perspective of Solution Chemistry and Polymorphism
by Jianmin Zhou, Yixin Zhou and Weiwei Tang
Crystals 2022, 12(7), 980; https://doi.org/10.3390/cryst12070980 - 14 Jul 2022
Cited by 4 | Viewed by 4141
Abstract
Crystal nucleation determining the formation and assembly pathway of first organic materials is the central science of various scientific disciplines such as chemical, geochemical, biological, and synthetic materials. However, our current understanding of the molecular mechanisms of nucleation remains limited. Over the past [...] Read more.
Crystal nucleation determining the formation and assembly pathway of first organic materials is the central science of various scientific disciplines such as chemical, geochemical, biological, and synthetic materials. However, our current understanding of the molecular mechanisms of nucleation remains limited. Over the past decades, the advancements of new experimental and computational techniques have renewed numerous interests in detailed molecular mechanisms of crystal nucleation, especially structure evolution and solution chemistry. These efforts bifurcate into two categories: (modified) classical nucleation theory (CNT) and non-classical nucleation mechanisms. In this review, we briefly introduce the two nucleation mechanisms and summarize current molecular understandings of crystal nucleation that are specifically applied in polymorphic crystallization systems of small organic molecules. Many important aspects of crystal nucleation including molecular association, solvation, aromatic interactions, and hierarchy in intermolecular interactions were examined and discussed for a series of organic molecular systems. The new understandings relating to molecular self-assembly in nucleating systems have suggested more complex multiple nucleation pathways that are associated with the formation and evolution of molecular aggregates in solution. Full article
(This article belongs to the Special Issue Pharmaceutical Crystal and Process Engineering)
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