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Pharmaceuticals
Special Issues
Novel Drug Targets and Drug Candidates for Neglected Tropical Diseases
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Novel Drug Targets and Drug Candidates for Neglected Tropical Diseases

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

Deadline for manuscript submissions: 26 December 2025 | Viewed by 1026

Special Issue Editors

Dr. Juliana Mesquita

E-Mail Website
Guest Editor
Department of Parasitology, Institute of Biomedical Sciences of the University of São Paulo, São Paulo, Brazil
Interests: leishmaniasis; drug discovery; drug combinations; drug activity; neglected tropical diseases
Dr. Juliana Quero Reimão

E-Mail Website
Guest Editor
Laboratory of Preclinical Assays and Research of Alternative Sources of Innovative Therapy for Toxoplasmosis and Other Sicknesses (PARASITTOS), Departamento de Morfologia e Patologia Básica, Faculdade de Medicina de Jundiaí, Jundiaí 13202-550, Brazil
Interests: leishmaniasis; toxoplasmosis; drug discovery; drug screening; pre-clinical assays
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Neglected Tropical Diseases (NTDs) affect over a billion people globally, disproportionately impacting underserved populations. Despite their burden, these diseases remain underexplored in drug discovery pipelines. This Special Issue, Novel Drug Targets and Drug Candidates for Neglected Tropical Diseases, seeks to spotlight innovative research aimed at bridging this gap. We welcome original research articles and reviews focused on identifying and characterizing novel drug targets, the discovery of promising drug candidates, and advancements in assay development tailored to NTDs. Topics of interest include, but are not limited to:

  • Molecular and cellular mechanisms underlying NTDs.
  • High-throughput screening platforms for drug discovery.
  • Development and validation of target-based and phenotypic assays.
  • Studies on structure-activity relationships and lead optimization.
  • Preclinical evaluations of novel compounds.
  • Insights into drug resistance mechanisms and strategies to overcome them.

By gathering cutting-edge research, this Special Issue aims to accelerate the identification of safe and effective therapeutics for diseases such as leishmaniasis, Chagas disease, schistosomiasis, and others.

Dr. Juliana Tonini Mesquita
Dr. Juliana Quero Reimão
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. 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

  • neglected tropical diseases
  • leishmaniasis
  • chagas disease

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Published Papers (2 papers)

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Research

13 pages, 1388 KiB  
Article
Indazole Derivatives Against Murine Cutaneous Leishmaniasis
by Niurka Mollineda-Diogo, Yunierkis Pérez-Castillo, Sergio Sifontes-Rodríguez, Osmani Marrero-Chang, Alfredo Meneses-Marcel, Alma Reyna Escalona-Montaño, María Magdalena Aguirre-García, Teresa Espinosa-Buitrago, Yeny Morales-Moreno and Vicente Arán-Redó
Pharmaceuticals 2025, 18(8), 1107; https://doi.org/10.3390/ph18081107 - 25 Jul 2025
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Abstract
Background/Objectives: Leishmaniasis is a zoonotic and anthropozoonotic disease with significant public health impact worldwide and is classified as a neglected tropical disease. The search for new affordable treatments, particularly oral and/or topical ones that are easy to administer and have fewer side [...] Read more.
Background/Objectives: Leishmaniasis is a zoonotic and anthropozoonotic disease with significant public health impact worldwide and is classified as a neglected tropical disease. The search for new affordable treatments, particularly oral and/or topical ones that are easy to administer and have fewer side effects, remains a priority for the scientific community in this field of research. In previous investigations, 3-alkoxy-1-benzyl-5-nitroindazole derivatives showed remarkable in vitro results against Leishmania species, and predictions of absorption, distribution, metabolism, excretion, and toxicity properties, as well as pharmacological scores, of the compounds classified as active were superior to those of amphotericin B, indicating their potential as candidates for in vivo studies. Therefore, the aim of the present study was to evaluate the in vivo antileishmanial activity of the indazole derivatives NV6 and NV16. Methods: The compounds were administered intralesionally at concentrations of 10 and 5 mg/kg in a BALB/c mouse model of cutaneous leishmaniasis caused by Leishmania amazonensis. To evaluate the efficacy of the compounds, indicators such as lesion size, ulcer area, lesion weight, and parasitic load were determined. Amphotericin B was used as a positive control. Results: The compound NV6 showed leishmanicidal activity comparable to that observed with amphotericin B, with a significant reduction in lesion development and parasite load, while NV16 caused a reduction in ulcer area. Conclusions: These results provide strong evidence for the antileishmanial activity of NV6 and support future studies to improve its pharmacokinetic profile, as well as the investigation of combination therapies with other chemotherapeutic agents currently in use. Full article
(This article belongs to the Special Issue Novel Drug Targets and Drug Candidates for Neglected Tropical Diseases)
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17 pages, 3491 KiB  
Article
Discovery of Novel CRK12 Inhibitors for the Treatment of Human African Trypanosomiasis: An Integrated Computational and Experimental Approach
by Qin Li, Jiayi Luo, Chenggong Fu, Wenqingqing Kang, Lingling Wang, Henry Tong, Zhaorong Lun, Qianqian Zhang, Dehua Lai and Huanxiang Liu
Pharmaceuticals 2025, 18(6), 778; https://doi.org/10.3390/ph18060778 - 23 May 2025
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Abstract
Background: Human African trypanosomiasis (HAT), caused by Trypanosoma brucei, is a neglected tropical disease with limited treatments, highlighting the pressing need for new drugs. Cell division cycle-2-related kinase 12 (CRK12), a pivotal protein involved in the cell cycle regulation of T. brucei [...] Read more.
Background: Human African trypanosomiasis (HAT), caused by Trypanosoma brucei, is a neglected tropical disease with limited treatments, highlighting the pressing need for new drugs. Cell division cycle-2-related kinase 12 (CRK12), a pivotal protein involved in the cell cycle regulation of T. brucei, has emerged as a promising therapeutic target for HAT, yet effective CRK12 inhibitors remain lacking. Methods: An integrated strategy combining computational modeling, virtual screening, molecular dynamics (MD) simulations, and experimental validation was adopted to discover potential inhibitors against CRK12. By using the predicted and refined 3D structure of CRK12 from AlphaFold2 and MD simulation, over 1.5 million compounds were screened based on multiple-scale molecular docking, and 26 compounds were selected for evaluation of biological activity based on anti-T. brucei bioassays. Dose–response curves were generated for the most potent inhibitors, and the interaction mechanism between the top four compounds and CRK12 was explored by MD simulations and MM/GBSA binding free energy analysis. Results: Of the 26 compounds, six compounds demonstrated sub-micromolar to low-micromolar IC50 values (0.85–3.50 µM). The top four hits, F733-0072, F733-0407, L368-0556, and L439-0038, exhibited IC50 values of 1.11, 1.97, 0.85, and 1.66 µM, respectively. Binding free energy and energy decomposition analyses identified ILE335, VAL343, PHE430, ALA433, and LEU482 as hotspot residues for compound binding. Hydrogen bonding analysis demonstrated that these compounds can form stable hydrogen bonds with the hinge residue ALA433, ensuring their stable binding within the active site. Conclusions: This study establishes a robust and cost-effective pipeline for CRK12 inhibitor discovery, identifying several novel inhibitors demonstrating promising anti-HAT activity. The newly discovered scaffolds exhibit structural diversity distinct from known CRK12 inhibitors, providing valuable lead compounds for anti-trypanosomal drug development. Full article
(This article belongs to the Special Issue Novel Drug Targets and Drug Candidates for Neglected Tropical Diseases)
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