Multitargeted Compounds: A Promising Approach in Medicinal Chemistry

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

Deadline for manuscript submissions: 25 July 2024 | Viewed by 807

Special Issue Editor

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Guest Editor
Department of Medicinal Chemistry, Paris-Saclay University, Orsay, France
Interests: medicinal chemistry; drug discovery; anticancer agents; antibody drug conjugate (ADC); Histone deacetylase inhibitors (HDAC); protein kinase (PKs) inhibitors

Special Issue Information

Dear Colleagues,

In recent years, the development of novel therapeutic agents with the ability to interact with multiple targets simultaneously has drawn significant attention in the field of medicinal chemistry. These multitargeted compounds offer a new paradigm for drug discovery and hold immense potential for addressing complex diseases with intricate molecular mechanisms. This proposed Special Issue aims to explore the design, synthesis, and application of multitargeted compounds as a promising strategy in the field of medicinal chemistry.

Rational Design of Multitargeted Compounds:

This section aims to explore the rational design principles employed in the creation of multitargeted compounds. It will highlight the importance of structural modifications, molecular docking studies, and computational approaches to optimize the interactions between a compound and multiple targets.

Mechanistic Insights and Synergistic Effects:

Here, the focus will be on elucidating the mechanisms of action of multitargeted compounds. Understanding how these compounds simultaneously modulate multiple targets can provide valuable insights into the synergistic effects and enhanced therapeutic outcomes they offer. The section will showcase case studies that demonstrate the mechanistic basis of multitargeted compound activity.

Therapeutic Applications of Multitargeted Compounds:

This section will explore the diverse therapeutic applications of multitargeted compounds across various disease areas. Examples encompass cancer, neurodegenerative disorders, cardiovascular diseases, infectious diseases, and inflammation. Special emphasis will be placed on the advantages and challenges associated with multitargeted compounds compared to traditional single-target drugs.

Future Perspectives and Emerging Technologies:

The final section will provide an outlook on the future of multitargeted compounds in medicinal chemistry. It will explore emerging technologies, such as artificial intelligence, machine learning, and high-throughput screening, that can facilitate the discovery and optimization of multitargeted compounds. Additionally, potential strategies for translating multitargeted compounds from bench to bedside will be examined.

Prof. Dr. Abdallah Hamze
Guest Editor

Manuscript Submission Information

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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.


  • multitargeted compounds
  • medicinal chemistry
  • rational design
  • drug discovery
  • synergistic effects
  • emerging technologies
  • therapeutic applications
  • dual compounds

Published Papers (1 paper)

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19 pages, 4178 KiB  
Dual Antitubercular and Antileishmanial Profiles of Quinoxaline Di-N-Oxides Containing an Amino Acidic Side Chain
by Juan F. González, María-Auxiliadora Dea-Ayuela, Lena Huck, José María Orduña, Francisco Bolás-Fernández, Elena de la Cuesta, Nazia Haseen, Ashraf Ali Mohammed and J. Carlos Menéndez
Pharmaceuticals 2024, 17(4), 487; - 11 Apr 2024
Viewed by 642
We present a new category of quinoxaline di-N-oxides (QdNOs) containing amino acid side chains with dual antituberculosis and antileishmanial activity. These compounds were synthesized by combining a regioselective 2,5-piperazinedione opening and a Beirut reaction and were screened for their activity against Mycobacterium tuberculosis [...] Read more.
We present a new category of quinoxaline di-N-oxides (QdNOs) containing amino acid side chains with dual antituberculosis and antileishmanial activity. These compounds were synthesized by combining a regioselective 2,5-piperazinedione opening and a Beirut reaction and were screened for their activity against Mycobacterium tuberculosis and the promastigote and amastigote forms of representative species of the Leishmania genus. Most QdNOs exhibited promising antitubercular activity with IC50 values ranging from 4.28 to 49.95 μM, comparable to clinically established drugs. Structure–activity relationship analysis emphasized the importance of substituents on the aromatic ring and the side chain. Antileishmanial tests showed that some selected compounds exhibited activity comparable to the positive control miltefosine against promastigotes of Leishmania amazonensis and Leishmania donovani. Notably, some compounds were found to be also more potent and less toxic than miltefosine in intracellular amastigote assays against Leishmania amazonensis. The compound showing the best dual antitubercular and leishmanicidal profile and a good selectivity index, 4h, can be regarded as a hit compound that opens up new opportunities for the development of integrated therapies against co-infections. Full article
(This article belongs to the Special Issue Multitargeted Compounds: A Promising Approach in Medicinal Chemistry)
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