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Fundamental and Applicative Scientific Motivations to Pass the Border between Natural Multifunctional Molecules and Their Biomimetic Artificial Derivatives

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Physical Chemistry and Chemical Physics".

Deadline for manuscript submissions: closed (31 October 2024) | Viewed by 1124

Special Issue Editors


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Guest Editor
“Coriolan Dragulescu” Institute of Chemistry, 24 Mihai Viteazu Ave., 300223 Timisoara, Romania
Interests: organic chemistry; porphyrins; metalloporphyrins; colloid chemistry; material chemistry; sol-gel processes; nanomaterials; silica matrices; hybrid nanomaterials; aggregates; sensors; electrochemical mediators; catalysts; corrosion inhibitors; adsorbents
Special Issues, Collections and Topics in MDPI journals
Computational Chemistry, “Coriolan Dragulescu” Institute of Chemistry, Romanian Academy, 24 Mihai Viteazu Ave., 300223 Timisoara, Romania
Interests: computational chemistry; drug discovery; molecular simulation; medicinal chemistry
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The purpose of this Special Issue is to enhance state-of-the-art fundamental knowledge and stimulate vanguard ideas for promising multidisciplinary applications.

The topics include, but are not limited to, heterocyclic building blocks containing nitrogen atoms, such as acridines, benzopyranes, benzotiazoles, indoles, benzimidazoles, carbazoles, and macrocycles nanomaterials, namely porphyrins and phthalocyanines, for clinical applications, nanomedicine, and nanoenergy.

These structures manifest fluorescence due to their highly extended π electron systems, thus being either suitable tools to study biological processes like cell cycle determination or acting as drugs for anticancer, antimalarial, antipsychotic, antidepressant, antidementia, anti-inflammatory, and telomerase inhibition.

On the other side, their technical applications as advanced photovoltaics, photocatalysts, and photoconductors are highly potentiated by thin-film new deposition technologies and enhanced by theoretical modeling developments.

From the synthetic challenges of non-natural analogs to structurally advanced characterization to possible successful use in medicine and technology, all of these aspects can be welcomed in this Special Issue.

Another important aspect of this Special Issue is to illustrate the advances in computational chemistry, as this technique has been proven to be an efficient tool in medicinal chemistry for the selection/establishment of hit molecules. Recent advancements in target-based systems have paved the way for enlarging the libraries of compounds and designing the most promising compounds using molecular docking methods.

Dr. Eugenia-Lenuta Fagadar-Cosma
Dr. Alina Bora
Guest Editors

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Keywords

  • multifunctional compounds (MFCs)
  • heterocyclic building blocks
  • macrocycles nanomaterials
  • clinical applications
  • nanomedicine
  • nanoenergy
  • cell cycle determination
  • medicinal chemistry
  • technical applications
  • computational chemistry

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Published Papers (1 paper)

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Research

28 pages, 17613 KiB  
Article
Ketoconazole-Fumaric Acid Pharmaceutical Cocrystal: From Formulation Design for Bioavailability Improvement to Biocompatibility Testing and Antifungal Efficacy Evaluation
by Ioana Baldea, Remus Moldovan, Andras-Laszlo Nagy, Pompei Bolfa, Roxana Decea, Maria Olimpia Miclaus, Ildiko Lung, Ana Maria Raluca Gherman, Alexandra Sevastre-Berghian, Flavia Adina Martin, Irina Kacso and Vlad Răzniceanu
Int. J. Mol. Sci. 2024, 25(24), 13346; https://doi.org/10.3390/ijms252413346 - 12 Dec 2024
Viewed by 630
Abstract
Development of cocrystals through crystal engineering is a viable strategy to formulate poorly water-soluble active pharmaceutical ingredients as stable crystalline solid forms with enhanced bioavailability. This study presents a controlled cocrystallization process by cooling for the 1:1 cocrystal of Ketoconazole, an antifungal class [...] Read more.
Development of cocrystals through crystal engineering is a viable strategy to formulate poorly water-soluble active pharmaceutical ingredients as stable crystalline solid forms with enhanced bioavailability. This study presents a controlled cocrystallization process by cooling for the 1:1 cocrystal of Ketoconazole, an antifungal class II drug with the Fumaric acid coformer. This was successfully set up following the meta-stable zone width determination in acetone–water 4:6 (V/V) and pure ethanol. Considering the optimal crystallization data, laboratory scale-up processes were carried out at 1 g batch size, efficiently delivering the cocrystal in high yields up to 90% pure and single phase as revealed by powder X-ray diffraction. Biological assays in vitro showed improved viability and oxidative damage of the cocrystal over Ketoconazole on human dermal fibroblasts and hepatocarcinoma cells; in vivo, on Wistar rats, the cocrystal increased oral Ketoconazole bioavailability with transient minor biochemical transaminases increases and without histological liver alterations. Locally on Balb C mice, it induced no epicutaneuous sensitization. A molecular docking study conducted on sterol 14α-demethylase (CYP51) enzyme from the pathogenic yeast Candida albicans revealed that the cocrystal interacts more efficiently with the enzyme compared to Ketoconazole, indicating that the coformer enhances the binding affinity of the active ingredient. Full article
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