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Chemical Compounds or Agents Against Parasites, Bacteria, and Neglected Tropical Diseases

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Dear Colleagues,

Resistance against parasites and bacteria is a major worldwide health problem. The investigation into small-molecule targets holds significant implications for pharmacological discovery. To mitigate the emerging burden of neglected tropical diseases (NTDs) caused by either parasites or bacteria, novel drug entities targeting new targets in protozoa or bacteria are necessary. In this Specia Issue, we focus on chemical compounds which significantly inhibit the growth of parasites and bacteria in vitro and in vivo. Submissions discussing their mode of action are encouraged. Alternatively, studies discussing repurposed drugs that affect novel targets and chemical compounds with off-label use are also encouraged in this Special Issue.

This Special Issue will showcase studies regarding chemical compounds and novel strategies for tackling the resistance problem of parasites and bacteria that cause neglected tropical diseases.

Prof. Dr. Annette Kaiser
Guest Editor

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18 pages, 2309 KB

Open AccessArticle

Enzymatic Degradation of Cryptosporidium spp. Oocysts: A Combined In Silico and In Vitro Study

by Débora Castro Toledo de Souza, Ana Carolina Silva, Adriane Toledo Batista da Silva, Ruth Celestina Condori Mamani, Júlia Gomes de Carvalho Jorge, Carolina Magri Ferraz, Fábio Ribeiro Braga, Jackson Victor de Araújo and Filippe Elias de Freitas Soares

Molecules 2026, 31(16), 2919; https://doi.org/10.3390/molecules31162919 - 21 Aug 2026

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Abstract

Proteases are widely studied hydrolases as “green technologies” for degrading structures within complex matrices, although combining different classes poses challenges for catalytic stability. To the best of our knowledge, this is the first study to specifically evaluate the biochemical control of Cryptosporidium spp. oocysts using plant- and microbial-derived proteases. This study evaluated the compatibility and sanitizing potential of the microbial serine protease subtilisin Carlsberg (HPF-1SCA) and the plant cysteine protease papain (1PPP), both individually and in a 15% (w/v) combination, hypothesizing a synergistic effect due to their distinct catalytic specificities, as a potential biochemical approach to reduce contamination by these zoonotic protozoa of global importance, which are highly resilient to conventional disinfectants. The experimental design comprised five distinct treatment groups: a negative control (distilled water), a positive chemical control (0.04% v/v NaClO), treatment with isolated papain (15% w/v), treatment with isolated microbial HPF formulation (15% w/v), and a combined treatment using both enzymes simultaneously (15% w/v each). Concurrently, an in silico molecular docking investigation was conducted to elucidate the predicted binding scores, structural compatibility, and preferential binding mechanisms of these enzymes toward the Cryptosporidium Oocyst Wall Protein (COWP). In vitro compatibility assays revealed an immediate antagonistic effect due to mutual proteolysis, reducing overall proteolytic activity by 45% after 72 h. Despite this antagonism, the enzyme mixture (G5) and the isolated microbial protease (G4) achieved a 93% reduction in oocysts, equivalent to the conventional 0.04% NaClO treatment (G2), while papain (G3) achieved 65%. All these results represented statistically significant efficacy (p < 0.01) compared to the negative control (G1). In silico molecular docking studies provided a structural predictive basis for the experimental data, suggesting that subtilisin Carlsberg (HPF-1SCA) exhibits more favorable predicted binding scores and structurally compatible interfaces, compared to papain, particularly toward the major oocyst structural proteins COWP8 (estimated ΔG = −15.2 kcal·mol⁻¹) and COWP6 (estimated ΔG = −13.3 kcal·mol⁻¹). This provides robust evidence for initial target recognition and molecular anchoring, although these static models do not definitively confirm catalytically productive cleavage conformations. In summary, this in vitro proof-of-concept demonstrates that microbial proteases show promise for the biochemical destabilization of oocysts without generating toxic chlorinated byproducts. While these baseline findings align with the One Health concept, future field-scale validations assessing enzyme stability under variable environmental conditions and in vivo infectivity assays are required before practical application in sanitation protocols. Full article

(This article belongs to the Special Issue Chemical Compounds or Agents Against Parasites, Bacteria, and Neglected Tropical Diseases)

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16 pages, 1264 KB

Open AccessArticle

Biological Effects of Novel Synthetic Guanidine Derivatives Targeting Leishmania (Viannia) braziliensis

by Geovane Dias-Lopes, Luana Ribeiro Dos Anjos, Sara Maria Xavier da Cruz, Cauã Dias Abrão, Maria Eduarda Pinto Gonçalves, Franklin Souza-Silva, Anna Fabisikova, Eduardo Rene Perez González and Carlos Roberto Alves

Molecules 2026, 31(4), 629; https://doi.org/10.3390/molecules31040629 - 12 Feb 2026

Viewed by 616

Abstract

Leishmaniasis remains an important neglected tropical disease, and current treatments are limited by toxicity, resistance, and low bioavailability. In this study, novel guanidine derivatives were evaluated through an integrated approach, combining in silico physicochemical profiling with in vitro biological assays using Leishmania (Viannia) braziliensis, the etiological agent of American Tegumentary Leishmaniasis (ATL). Most compounds exhibited favorable drug-like properties, though variations in lipophilicity and solubility influenced biological performance. Among the tested molecules, FURL-G5 emerged as the most promising candidate, showing potent activity against promastigote forms and low cytotoxicity in murine macrophages, resulting in high selectivity indices (SI > 10), comparable to those of LQOF-G1, a compound with previously established leishmanicidal effects. These compounds were also tested on intracellular amastigotes, drastically reducing the infection rate of macrophages. The integration of an in silico approach and biological validation enabled rational compound prioritization and supports the early-stage development of these scaffolds. Overall, this study reinforces the potential of guanidine-based compounds as leads for innovative ATL drug discovery and demonstrates the value of multidisciplinary strategies for identifying selective and safe therapeutic candidates. Full article

(This article belongs to the Special Issue Chemical Compounds or Agents Against Parasites, Bacteria, and Neglected Tropical Diseases)

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