Search for Articles:
Title / Keyword
Author / Affiliation / Email
Journal
Article Type
 
 
Advanced Search
 
Section
Special Issue
Volume
Issue
Number
Page
 
6.7
4.6
Journals
Molecules
Special Issues
Heterocyclic Compounds for Drug Design and Drug Discovery
molecules-logo
Submit to Special Issue Submit Abstract to Special Issue Review for Molecules Propose a Special Issue

Journal Menu

► Journal Menu

Journal Browser

► Journal Browser
share announcement

Heterocyclic Compounds for Drug Design and Drug Discovery

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

Deadline for manuscript submissions: 31 May 2024 | Viewed by 2377

Special Issue Editors

Dr. Susana M. M. Lopes

E-Mail Website
Guest Editor
Department of Chemistry, Coimbra Chemistry Centre-Institute of Molecular Sciences, University of Coimbra, 3004-535 Coimbra, Portugal
Interests: organic synthesis; medicinal chemistry; heterocyclic chemistry; cycloaddition reactions; nitrosoalkenes; azoalkenes; steroids; 1,2,3-triazoles; corroles
Dr. Maria Isabel L. Soares

E-Mail Website
Guest Editor
Department of Chemistry, Coimbra Chemistry Centre–Institute of Molecular Sciences, University of Coimbra, 3004-535 Coimbra, Portugal
Interests: organic synthesis; heterocyclic chemistry; medicinal chemistry; oxygen heterocycles; allenes; cycloaddition reactions; annulation reactions; flash vacuum pyrolysis
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Heterocyclic compounds are one of the largest and most well-known class of organic compounds. These compounds contain one or more rings in which at least one of the atoms is an element other than carbon, usually nitrogen, oxygen, or sulfur. They are widely found in natural products and synthetic compounds, and have been shown to possess a wide range of biological activities, making them important targets for drug discovery. In fact, many drugs contain a heterocyclic moiety in their structure. Well-known examples include antibiotics such as penicillins and cephalosporins, benzodiazepine anxiolytics, azole antifungals such as clotrimazole and fluconazole, alkaloids such as morphine and quinine, and the chemotherapy drug 5-fluorouracil, which has a pyrimidine ring at its core.

Heterocyclic compounds play a key role in drug design due to their unique structural and electronic properties that allow them to interact with various receptors and enzymes in the body. These interactions can lead to specific biological activities and therapeutic effects. In addition, the diverse chemical properties of heterocyclic compounds allow for the creation of compounds with unique pharmacological profiles, that can help overcome limitations of existing drugs. Moreover, advances in computational and synthetic methods have enabled the rapid development and screening of new heterocyclic compounds for drug discovery. The synthesis and modulation of heterocyclic compounds is an active area of research, not only in the field of drug design and drug discovery, but also in other fields such as agriculture, materials science and the food and cosmetics industries. The aim of this special issue “Heterocyclic Compounds for Drug Design and Drug Discovery” is to provide the readers with most recent advances on this topic. Full-length research articles, communications and review papers are all welcome for submission.

Dr. Susana M. M. Lopes
Dr. Maria Isabel L. Soares
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

  • heterocycles
  • medicinal chemistry
  • drug design
  • drug discovery
  • biological activity
  • natural compounds
  • synthetic products

Published Papers (2 papers)

Download All Papers
Order results
Result details
Show export options expand_more Show export options expand_less
Select all
Export citation of selected articles as:

Research

19 pages, 5588 KiB  
Article
Modeling the Blood-Brain Barrier Permeability of Potential Heterocyclic Drugs via Biomimetic IAM Chromatography Technique Combined with QSAR Methodology
by Małgorzata Janicka, Małgorzata Sztanke and Krzysztof Sztanke
Molecules 2024, 29(2), 287; https://doi.org/10.3390/molecules29020287 - 05 Jan 2024
Viewed by 807
Abstract
Penetration through the blood-brain barrier (BBB) is desirable in the case of potential pharmaceuticals acting on the central nervous system (CNS), but is undesirable in the case of drug candidates acting on the peripheral nervous system because it may cause CNS side effects. [...] Read more.
Penetration through the blood-brain barrier (BBB) is desirable in the case of potential pharmaceuticals acting on the central nervous system (CNS), but is undesirable in the case of drug candidates acting on the peripheral nervous system because it may cause CNS side effects. Therefore, modeling of the permeability across the blood-brain barrier (i.e., the logarithm of the brain to blood concentration ratio, log BB) of potential pharmaceuticals should be performed as early as possible in the preclinical phase of drug development. Biomimetic chromatography with immobilized artificial membrane (IAM) and the quantitative structure-activity relationship (QSAR) methodology were successful in modeling the blood-brain barrier permeability of 126 drug candidates, whose experimentally-derived lipophilicity indices and computationally-derived molecular descriptors (such as molecular weight (MW), number of rotatable bonds (NRB), number of hydrogen bond donors (HBD), number of hydrogen bond acceptors (HBA), topological polar surface area (TPSA), and polarizability (α)) varied by class. The QSARs model established by multiple linear regression showed a positive effect of the lipophilicity (log kw, IAM) and molecular weight of the compound, and a negative effect of the number of hydrogen bond donors and acceptors, on the log BB values. The model has been cross-validated, and all statistics indicate that it is very good and has high predictive ability. The simplicity of the developed model, and its usefulness in screening studies of novel drug candidates that are able to cross the BBB by passive diffusion, are emphasized. Full article
(This article belongs to the Special Issue Heterocyclic Compounds for Drug Design and Drug Discovery)
►▼ Show Figures

Figure 1

16 pages, 3622 KiB  
Article
Antileishmanial Effect of 1,5- and 1,8-Substituted Fused Naphthyridines
by Estela Melcón-Fernandez, Endika Martín-Encinas, Francisco Palacios, Gulio Galli, Rosa M. Reguera, María Martínez-Valladares, Rafael Balaña-Fouce, Concepción Alonso and Yolanda Pérez-Pertejo
Molecules 2024, 29(1), 74; https://doi.org/10.3390/molecules29010074 - 22 Dec 2023
Viewed by 761
Abstract
In the absence of a vaccine, there is a need to find new drugs for the treatment of neglected tropical diseases, such as leishmaniasis, that can overcome the many drawbacks of those currently used. These disadvantages include cost, the need to maintain a [...] Read more.
In the absence of a vaccine, there is a need to find new drugs for the treatment of neglected tropical diseases, such as leishmaniasis, that can overcome the many drawbacks of those currently used. These disadvantages include cost, the need to maintain a cold chain, the route of administration, the associated adverse effects and the generation of resistance. In this work we have evaluated the antileishmanial effect of 1,5- and 1,8-substituted fused naphthyridines through in vitro and ex vivo assays, using genetically modified axenic and intramacrophagic Leishmania infantum amastigotes. The toxicity of these compounds has been tested in the mammalian host cell using murine splenic macrophages, as well as in murine intestinal organoids (miniguts) in order to assess their potential for oral administration. The 1,8- derivatives showed greater leishmanicidal activity and the presence of a nitrogen atom in the fused ring to the naphthyridine was important to increase the activity of both types of molecules. The aromatization of the pyridine ring also had marked differences in the activity of the compounds. Full article
(This article belongs to the Special Issue Heterocyclic Compounds for Drug Design and Drug Discovery)
►▼ Show Figures

Figure 1

Show export options expand_more Show export options expand_less
Select all
Export citation of selected articles as:
 
Displaying articles 1-2
Back to TopTop