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Neglected tropical diseases (NTDs) are a significant global health problem. Additionally, anti-protozoan treatments are toxic, and their therapeutic regimens require prolonged treatment times and high concentrations of the drugs. Additionally, multi-resistant protozoan strains represent an important global emergency that must be addressed. For these reasons, global efforts are being made to identify new drug candidates that are capable of combating these kinds of diseases. This systematic review shows that 5-nitroimidazole derivatives have been successfully used against neglected tropical protozoan diseases (NTPDs), with a specific focus on three diseases: malaria, leishmaniasis, and human trypanosomiasis. Some nitroimidazole derivatives have been repurposed, and an important group of new drugs is available for the treatment of NTPDs. Finally, we address 5-nitroimidazoles using chemoinformatics and medicinal chemistry tools to describe the most recent and promising 5-nitroimidazole derivatives associated with anti-protozoal activity using their published in vitro and in vivo data. We show that 5-nitroimidazoles offer a broader spectrum of activity against a variety of protozoal pathogens. More importantly, these compounds demonstrate a significantly reduced systemic toxicity compared to other nitroimidazoles. This makes them a more favorable option in the treatment of protozoal infections, particularly in scenarios where the patient’s tolerance to drug side effects is a critical concern.

Antimicrobial peptides (AMPs), often referred to as nature’s antibiotics, are ubiquitous in living organisms, spanning from bacteria to humans. Their potency, versatility, and unique mechanisms of action have garnered significant research attention. Unlike conventional antibiotics, peptides are biodegradable, adding to their appeal as potential candidates to address bacterial resistance in livestock farming—a challenge that has been under scrutiny for decades. This issue is complex and multifactorial, influenced by a variety of components. The World Health Organization (WHO) has proposed a comprehensive approach known as One Health, emphasizing the interconnectedness of human-animal-environment relationships in tackling such challenges. This review explores the application of AMPs in livestock farming and how they can mitigate the impact of this practice within the One Health framework.

Peptides are receiving significant attention in pharmaceutical sciences due to their applications as anti-inflammatory drugs; however, many aspects of their interactions and mechanisms at the molecular level are not well-known. This work explores the molecular structure of two peptides—(i) cysteine (Cys)–asparagine (Asn)–serine (Ser) (CNS) as a molecule in the gas phase and solvated in water in zwitterion form, and (ii) the crystal structure of the dipeptide serine–asparagine (SN), a reliable peptide indication whose experimental cell parameters are well known. A search was performed by means of atomistic calculations based on density functional theory (DFT). These calculations matched the experimental crystal structure of SN, validating the CNS results and useful for assignments of our experimental spectroscopic IR bands. Our calculations also explore the intercalation of CNS into the interlayer space of montmorillonite (MNT). Our quantum mechanical calculations show that the conformations of these peptides change significantly during intercalation into the confined interlayer space of MNT. This intercalation is energetically favorable, indicating that this process can be a useful preparation for therapeutic anti-inflammatory applications and showing high stability and controlled release processes.

Las especies del género Piper han mostrado potencial como biocidas naturales en diferentes organismos, lo cual es atribuible a la diversidad de metabolitos secundarios que sintetizan. Por lo cual, el objetivo de esta investigación fue evaluar el efecto nematicida contra Caenorhabditis elegans de los extractos hidroacohólicos, etanólicos y metanólicos de cuatro especies del género Piper. Los resultados mostraron que el extracto de P. aduncum fue el que presentó mayor actividad con una concentración letal media (CL50) estimada en 0.650 mg mL−1. Se determinaron perfiles cromatográficos por HPTLC y en GC-EIMS de los extractos de mayor actividad. Los metabolitos identificados fueron alcaloides, flavonoides, terpenos, esteroles, cumarinas y saponinas. En la GC-EIMS se identificaron 67 compuestos potenciales en los extractos etanólicos. Se concluye que el extracto etanólico de Piper aduncum presentó mayor actividad nematicida (CL50 de 0.650 mg mL−1) y el de mayor número de compuestos identificados preliminarmente.

PNC-27, a synthetic peptide, is derived from the TP53−HDM2 binding domain that include TP53 amino acids 12−26 linked with 17 amino acids from the antennapediaprotein transference domain. This peptide induces membrane rupture in tumor cells through toroidal pores formation and has motivated several experimental studies; nonetheless, its mechanism of biological action remains unknown to date. Herein, we present a theoretical study at the Hartree−Fock and density functional theory (B3LYP) levels of theory of TP53 protein residues 12−26 (PPLSQETFSDLWKLL) in order to characterize its electronic structure and physicochemical properties. Our results for atomic and group charges, fitted to the electrostatic potential (ESP) show important reactive sites (L14, S15, T18, S20, L25, and L26), suggesting that these amino acids are exposed to nucleophilic and electrophilic attacks. Analysis of bond orders, intramolecular interactions and of several global reactivity descriptors, such as ionization potentials, hardness, electrophilicity index, dipole moments, total energies, frontier molecular orbitals (HOMO−LUMO), and electrostatic potential, led us to characterize active sites and the electronic structure and physiochemical features that taken together may be important in understanding the specific selectivity for this peptides type's cancer-cell membrane lysis properties. [ABSTRACT FROM AUTHOR]