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Pharmaceuticals
Special Issues
C–H Functionalization Chemistry: Applications in Drug Synthesis
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C–H Functionalization Chemistry: Applications in Drug Synthesis

A special issue of Pharmaceuticals (ISSN 1424-8247). This special issue belongs to the section "Medicinal Chemistry".

Deadline for manuscript submissions: closed (30 August 2022) | Viewed by 5146

Special Issue Editor

Dr. Yinuo Wu

E-Mail Website
Guest Editor
School of Pharmaceutical Sciences, Sun Yat-Sen University, Guangzhou 510006, China
Interests: C–H function in drug synthesis; C–H function in the discovery of biological compound discovery; natural product total synthesis
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The synthetic route has been considered as the rate-limiting factor in the discovery of novel drugs. A suitable synthetic route usually needs to be highly efficient, economical, green, etc. C–H functionalization chemistry, as the newest synthesis technology, has developed rapidly in the past decade. Currently, the area of C–H functionalization chemistry not only focuses on the development of novel C–H activation reactions but has also been increasingly applied in the synthesis of drugs or construction of biological molecules with the desired pharmacological properties. The current Special Issue will provide a platform to communicate recent, promising, and novel research trends using C–H functionalization chemistry applied in drug synthesis, natural product total synthesis, modification of biological macromolecules, as well as synthesis of fluorescent probe molecules.

Prof. Dr. Yinuo Wu
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. Pharmaceuticals 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 2900 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

  • C–H functionalization
  • drug synthesis
  • natural product total synthesis
  • modification of biological macromolecules
  • synthesis of fluorescent probe molecules

Published Papers (2 papers)

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Research

14 pages, 1404 KiB  
Article
Total Synthesis of the Antimycobacterial Natural Product Chlorflavonin and Analogs via a Late-Stage Ruthenium(II)-Catalyzed ortho-C(sp2)-H-Hydroxylation
by Alexander Berger, Talea Knak, Anna-Lene Kiffe-Delf, Korana Mudrovcic, Vinayak Singh, Mathew Njoroge, Bjoern B. Burckhardt, Mohanraj Gopalswamy, Beate Lungerich, Lutz Ackermann, Holger Gohlke, Kelly Chibale, Rainer Kalscheuer and Thomas Kurz
Pharmaceuticals 2022, 15(8), 984; https://doi.org/10.3390/ph15080984 - 10 Aug 2022
Cited by 1 | Viewed by 2657
Abstract
The continuous, worldwide spread of multidrug-resistant (MDR) and extensively drug-resistant (XDR) tuberculosis (TB) endanger the World Health Organization’s (WHO) goal to end the global TB pandemic by the year 2035. During the past 50 years, very few new drugs have been approved by [...] Read more.
The continuous, worldwide spread of multidrug-resistant (MDR) and extensively drug-resistant (XDR) tuberculosis (TB) endanger the World Health Organization’s (WHO) goal to end the global TB pandemic by the year 2035. During the past 50 years, very few new drugs have been approved by medical agencies to treat drug-resistant TB. Therefore, the development of novel antimycobacterial drug candidates to combat the threat of drug-resistant TB is urgent. In this work, we developed and optimized a total synthesis of the antimycobacterial natural flavonoid chlorflavonin by selective ruthenium(II)-catalyzed ortho-C(sp2)-H-hydroxylation of a substituted 3′-methoxyflavonoid skeleton. We extended our methodology to synthesize a small compound library of 14 structural analogs. The new analogs were tested for their antimycobacterial in vitro activity against Mycobacterium tuberculosis (Mtb) and their cytotoxicity against various human cell lines. The most promising new analog bromflavonin exhibited improved antimycobacterial in vitro activity against the virulent H37Rv strain of Mtb (Minimal Inhibitory Concentrations (MIC90) = 0.78 μm). In addition, we determined the chemical and metabolic stability as well as the pKa values of chlorflavonin and bromflavonin. Furthermore, we established a quantitative structure–activity relationship model using a thermodynamic integration approach. Our computations may be used for suggesting further structural changes to develop improved derivatives. Full article
(This article belongs to the Special Issue C–H Functionalization Chemistry: Applications in Drug Synthesis)
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19 pages, 3663 KiB  
Article
New N-Alkylated Heterocyclic Compounds as Prospective NDM1 Inhibitors: Investigation of In Vitro and In Silico Properties
by Yassine Kaddouri, Btissam Bouchal, Farid Abrigach, Mohamed El Kodadi, Mohammed Bellaoui, Ahmed Elkamhawy, Rachid Touzani and Magda H. Abdellattif
Pharmaceuticals 2022, 15(7), 803; https://doi.org/10.3390/ph15070803 - 28 Jun 2022
Cited by 3 | Viewed by 2065
Abstract
A new family of pyrazole-based compounds (1–15) was synthesized and characterized using different physicochemical analyses, such as FTIR, UV-Visible, 1H, 13C NMR, and ESI/LC-MS. The compounds were evaluated for their in vitro antifungal and antibacterial activities against [...] Read more.
A new family of pyrazole-based compounds (1–15) was synthesized and characterized using different physicochemical analyses, such as FTIR, UV-Visible, 1H, 13C NMR, and ESI/LC-MS. The compounds were evaluated for their in vitro antifungal and antibacterial activities against several fungal and bacterial strains. The results indicate that some compounds showed excellent antibacterial activity against E. coli, S. aureus, C. freundii, and L. monocytogenes strains. In contrast, none of the compounds had antifungal activity. Molecular electrostatic potential (MEP) map analyses and inductive and mesomeric effect studies were performed to study the relationship between the chemical structure of our compounds and the biological activity. In addition, molecular docking and virtual screening studies were carried out to rationalize the antibacterial findings to characterize the modes of binding of the most active compounds to the active pockets of NDM1 proteins. Full article
(This article belongs to the Special Issue C–H Functionalization Chemistry: Applications in Drug Synthesis)
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