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Crystals
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Computational Research into Pharmaceutical Crystals
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Computational Research into Pharmaceutical Crystals

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

Deadline for manuscript submissions: closed (31 December 2023) | Viewed by 4376

Special Issue Editors

Dr. Łukasz Szeleszczuk

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Guest Editor
Faculty of Pharmacy, Medical University of Warsaw, Banacha 1 st., Warsaw, Poland
Interests: cyclodextrins; polymorphism; crystals; inclusion complexes; calculations; quantum mechanics; GIPAW; GIAO; CASTEP; phase transition
Special Issues, Collections and Topics in MDPI journals
Dr. Dariusz Maciej Pisklak

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Guest Editor
Department of Physical Chemistry, Faculty of Pharmacy, Medical University of Warsaw, Banacha 1, 02-097 Warsaw, Poland
Interests: polymorphism; DFT calculations on molecular solids; NMR parameter calculations; molecular dynamics simulations; phase transitions
Dr. Monika Zielińska-Pisklak

E-Mail Website
Guest Editor
Department of Biomaterials Chemistry, Faculty of Pharmacy, Medical University of Warsaw, Banacha 1, 02-097 Warsaw, Poland
Interests: Polymorphism; DFT calculations on molecular solids; NMR parameter calculations; molecular dynamics simulations; phase transitions

Special Issue Information

Dear Colleagues,

Given the huge development of computational power and the increasing accessibility of high-performance computing systems, it is naïve to believe that any of the life science areas may progress, or even survive, without the application of computational modeling. Moreover, in one of the most dynamic and interdisciplinary fields of science, that is, pharmacy, which integrates fundamental principles of physical and organic chemistry, physics, engineering, biochemistry, biology and medicine, the application of computational methods is necessary, comprehensive and widespread.

While calculations are usually being performed to predict the pharmacodynamic or pharmacokinetic properties of drug candidates, the modeling of solid pharmaceutics is also important and useful. This is because more than 70% of available drugs are prepared in solid dosage forms.

Pharmaceutical solids can be either amorphous, exhibiting only close‐range orders, or characterized by molecular arrangements displaying long‐range orders in all directions (crystalline) or in one or two directions (liquid crystals). Further, solid drugs can be classified as single or multicomponent compounds, such as crystalline solvates (including solid hydrates), cocrystals and salts. Variations of pharmaceutical solid forms can result in alternations of the physicochemical properties of a drug product, which, as a consequence, may affect drug effectiveness, safety and processing. The physical and chemical properties of solid-state APIs, resulting from the arrangement of molecules in the solid state, are related to their stability, solubility, bioavailability and formulatability. Therefore, the possibility to accurately predict and describe those properties using molecular modeling methods is both interesting, from the purely scientific point of view, but also of a great practical importance in the pharmaceutical industry.

We are pleased to invite you to submit your ground-breaking research to this Special Issue of Crystals, entitled “Computational Research into Pharmaceutical Crystals”. This Special Issue aims to gather the results of applications of molecular modeling methods in the studies of solid APIs. Articles dealing with predicting the physicochemical and structural properties of drugs, explaining the experimentally obtained results or predicting the conditions required to obtain the new forms of solid pharmaceuticals in order to minimize the number of experiments or optimize the experimental conditions are especially welcome. Further, as calculated properties, such as NMR shielding constants or Raman/IR frequencies, may greatly facilitate the creation of future solid-state analysis articles, presenting such results is of particular interest for this Special Issue.

In this Special Issue, original research articles and reviews are very welcome.

We look forward to receiving your contributions.

Dr. Łukasz Szeleszczuk
Dr. Dariusz Maciej Pisklak
Dr. Monika Zielińska-Pisklak
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

  • API
  • co-crystal
  • polymorphism
  • drug
  • medicine
  • DFT
  • molecular dynamics simulations
  • calculations
  • quantum chemistry
  • molecular mechanics

Published Papers (2 papers)

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13 pages, 4984 KiB  
Article
Structural and Functional Analysis of Dengue Virus Non-Structural Protein 5 (NS5) Using Molecular Dynamics
by Darylle Ann Fidel, Stephani Joy Y. Macalino, George Posadas II and Maria Constancia O. Carrillo
Crystals 2023, 13(1), 63; https://doi.org/10.3390/cryst13010063 - 29 Dec 2022
Viewed by 1948
Abstract
Dengue is an infection transmitted by the Aedes mosquito and is considered a major public health concern in many tropical and Asian countries, including the Philippines. It is caused by the dengue virus (DENV) which belongs to the Flaviviridae family and has four [...] Read more.
Dengue is an infection transmitted by the Aedes mosquito and is considered a major public health concern in many tropical and Asian countries, including the Philippines. It is caused by the dengue virus (DENV) which belongs to the Flaviviridae family and has four serotypes. The non-structural protein 5 (NS5), which consists of an MTase domain and an RdRp domain, is the largest and most conserved protein among flaviviruses and thus a potential target against DENV. However, there are very limited studies on the functional homodimer structure of NS5. Through molecular dynamics, it was found that residues 458–470, 583–586, 630–637, 743–744, and 890–900 of monomer A and residues 14–24, 311–315, and 462–464 of monomer B undergo essential motions for the conformational changes in the RdRp template tunnel and GTP binding in the MTase domain. Through the analysis of these motions, it was also proposed that in the dimeric structure of NS5 only one pair of domains contribute to the function of the protein. Other essential residues, specifically A-ASP533, A-LYS689, A-ARG620, A-ARG688, A-SER710, B-ARG620, B-LYS689, A-GLU40, A-ARG262, A-GLU267, A-ARG673, and B-ARG673, were also identified to play important roles in the information flow necessary for the function of the protein. In particular, shortest paths analysis led to the identification of ARG673 as an essential residue for the communication between RdRp and MTase catalytic sites. Mutation of this residue led to changes in the conformational flexibility of the RdRp finger subdomain, which may influence the RdRp catalytic function. These findings serve as a basis for future studies on the mechanism and inhibition of the NS5 dimer for dengue drug discovery. Full article
(This article belongs to the Special Issue Computational Research into Pharmaceutical Crystals)
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14 pages, 9079 KiB  
Article
In Vitro Physical Characterizations and Docking Studies on Carvedilol Nanocrystals
by Jamal Moideen Muthu Mohamed, Ali Alqahtani, Farid Menaa, Saminathan Kayarohanam, Adel Al Fatease, Taha Alqahtani, Ali Alamri, Mohamed El-Sherbiny, Sundarapandian Ramkanth and Ashok Kumar Janakiraman
Crystals 2022, 12(7), 988; https://doi.org/10.3390/cryst12070988 - 16 Jul 2022
Cited by 10 | Viewed by 1649
Abstract
The major goal of this investigation was to prepare carvedilol nanocrystals (CRL-NCs) for better solubility, stability, and bioavailability. Using polyvinyl pyrolidine K-30 (PVP) and sodium dodecyl sulphate (SDS) as stabilisers, CRL-NCs were effectively synthesised by emulsion-diffusion, followed by the high-pressure homogenization (HPH) method. [...] Read more.
The major goal of this investigation was to prepare carvedilol nanocrystals (CRL-NCs) for better solubility, stability, and bioavailability. Using polyvinyl pyrolidine K-30 (PVP) and sodium dodecyl sulphate (SDS) as stabilisers, CRL-NCs were effectively synthesised by emulsion-diffusion, followed by the high-pressure homogenization (HPH) method. The AL classes of phase solubility curves with ideal complexes produced with stabilisers were estimated by thermodynamic parameters. The docking study was performed with the active site of a β-1 adrenoreceptor protein, and the CRLs docking score was revealed as −23.481 Kcal/mol−1. At 25 and 37 °C, the optimum interaction constant was determined for PVP (144 and 176 M−1) and SDS (102 and 121 M−1). The average particle size (PS) of the produced stable CRL-NCs is 58 nm, with a zeta potential of −27.2 ± 2.29 mV, a poly dispersibility index of 0.181 ± 0.012, a percentage yield of 78.7 ± 3.41, drug content of 96.81 ± 3.64%, and entrapment efficiency of 83.61 ± 1.80%. The morphological data also reveals that the CRL-NCs were nearly sphere shaped, with distinct and smooth surfaces. CRL-NCs were studied using X-ray diffraction (XRD), fourier transform infrared (FT-IR) spectroscopy, and differential scanning calorimetry (DSC), and the results show no chemical structural alterations, even when PS was reduced. NCs accelerate their in vitro dissolution release rate by about three times faster than CRL-MCs (microcrystals). When kept at 4 °C, the CRL-NCs exhibit good physical stability for six months. As a result, the CRL-NCs created via emulsion-diffusion followed by HPH with stabilisers can be used to increase the solubility, stability, and bioavailability of poorly soluble or lipophilic drugs. Full article
(This article belongs to the Special Issue Computational Research into Pharmaceutical Crystals)
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