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Advances in Drug Discovery Research in Europe

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Medicinal Chemistry".

Deadline for manuscript submissions: closed (31 May 2023) | Viewed by 2050

Special Issue Editors


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Guest Editor
CIQUP/Department of Chemistry and Biochemistry, Faculty of Sciences, University of Porto, 4169-007 Porto, Portugal
Interests: medicinal chemistry; organic chemistry; neurodegenerative diseases; bioactive compounds and drug design; toxicology
Special Issues, Collections and Topics in MDPI journals

E-Mail Website
Guest Editor
CIQUP/Department of Chemistry and Biochemistry, Faculty of Sciences, University of Porto, 4169-007 Porto, Portugal
Interests: drug discovery; multitarget-directed ligands; neurodegenerative diseases; infectious diseases; biological and toxicological screenings
Special Issues, Collections and Topics in MDPI journals

E-Mail Website
Guest Editor
Centro de Investigação em Química da Universidade do Porto (CIQUP), Departamento de Química e Bioquímica, Faculdade de Ciências, Universidade do Porto, Rua do Campo Alegre s/n, 4169–007 Porto, Portugal
Interests: drug discovery; nanomedicine; ADME-Tox; neurodegenerative; infectious diseases; antioxidants
Special Issues, Collections and Topics in MDPI journals

E-Mail Website
Guest Editor
CIQUP/Department of Chemistry and Biochemistry, Faculty of Sciences, University of Porto, 4169-007 Porto, Portugal
Interests: organic synthesis; drug discovery; multitarget-directed ligands; antibiotics; neurodegenerative diseases; infectious diseases

Special Issue Information

Dear Colleagues,

Over the last few years, new technological and scientific developments have been revolutionizing the drug discovery process. Phenotypic and target-based medium-to-high-throughput screening of compound libraries are currently the main technologies used to identify new hit compounds. However, they have been recently employed in combination with techniques founded in genomics, molecular and structural biology and molecular modeling, enabling not only the design of better and safer compounds, but also the understanding of fundamental cellular and molecular mechanisms in different disease states.

In the present Special Issue, we invite authors based in Europe to submit research articles enclosing a wide range of topics in the field of drug discovery, including, but not limited to, the design and synthesis of new chemical entities, biological and toxicological screenings with synthetic or natural compounds and development of drug delivery systems. High-quality reviews in the field will also be accepted.

Dr. Sofia Benfeito
Dr. Daniel Chavarria
Prof. Dr. Fernanda Borges
Dr. Fernando Cagide
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. Molecules is an international peer-reviewed open access semimonthly 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 2700 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

  • antibiotics
  • anti-inflammatory agents
  • cancer
  • cardiovascular diseases
  • diabetes
  • drug delivery
  • enzyme inhibition
  • infectious diseases
  • nanosystems/nanomaterials
  • natural compounds
  • neurodegenerative diseases
  • new chemical entities
  • pharmacokinetics/pharmacodynamics
  • single-target and multitarget-directed ligands
  • structure–activity relationships
  • structure–property relationships
  • structure–toxicity relationships

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Published Papers (1 paper)

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Research

17 pages, 3482 KiB  
Article
Tuning the Biological Activity of PI3Kδ Inhibitor by the Introduction of a Fluorine Atom Using the Computational Workflow
by Wojciech Pietruś, Mariola Stypik, Marcin Zagozda, Martyna Banach, Lidia Gurba-Bryśkiewicz, Wioleta Maruszak, Arkadiusz Leniak, Rafał Kurczab, Zbigniew Ochal, Krzysztof Dubiel and Maciej Wieczorek
Molecules 2023, 28(8), 3531; https://doi.org/10.3390/molecules28083531 - 17 Apr 2023
Cited by 2 | Viewed by 1746
Abstract
As a member of the class I PI3K family, phosphoinositide 3-kinase δ (PI3Kδ) is an important signaling biomolecule that controls immune cell differentiation, proliferation, migration, and survival. It also represents a potential and promising therapeutic approach for the management of numerous [...] Read more.
As a member of the class I PI3K family, phosphoinositide 3-kinase δ (PI3Kδ) is an important signaling biomolecule that controls immune cell differentiation, proliferation, migration, and survival. It also represents a potential and promising therapeutic approach for the management of numerous inflammatory and autoimmune diseases. We designed and assessed the biological activity of new fluorinated analogues of CPL302415, taking into account the therapeutic potential of our selective PI3K inhibitor and fluorine introduction as one of the most frequently used modifications of a lead compound to further improve its biological activity. In this paper, we compare and evaluate the accuracy of our previously described and validated in silico workflow with that of the standard (rigid) molecular docking approach. The findings demonstrated that a properly fitted catalytic (binding) pocket for our chemical cores at the induced-fit docking (IFD) and molecular dynamics (MD) stages, along with QM-derived atomic charges, can be used for activity prediction to better distinguish between active and inactive molecules. Moreover, the standard approach seems to be insufficient to score the halogenated derivatives due to the fixed atomic charges, which do not consider the response and indictive effects caused by fluorine. The proposed computational workflow provides a computational tool for the rational design of novel halogenated drugs. Full article
(This article belongs to the Special Issue Advances in Drug Discovery Research in Europe)
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