Calotropis procera, a drought-tolerant shrub widely used in folk medicine, was evaluated for its antimicrobial potential and safety using an integrative in vitro/in silico workflow. Ethanolic leaf extract (EE-CP) displayed a dose-dependent inhibition of Staphylococcus aureus ATCC 2913 and Escherichia coli ATCC 35218, reaching 93% and 52% of the amoxicillin control, respectively (MIC 207 µg mL⁻¹ and 149 µg mL⁻¹). GC-MS and LC-HRMS profiling revealed cardenolides (strophanthidin, gitoxigenin) and indole derivatives as major constituents. Pharmacophore mapping highlighted the essential glycosyltransferase MurG as a likely bacterial target; molecular docking showed that strophanthidin and NCGC00384918 bind MurG more strongly than the native substrate UDP-GlcNAc (ΔG ≤ −9.4 kcal mol⁻¹), a result corroborated by 100 ns molecular dynamics simulations and MM-PBSA binding energies (−96.4 and −49.3 kcal mol⁻¹). EE-CP caused <10% hemolysis up to 1.5 mg mL⁻¹ and exhibited LC₅₀ values of 302 µg mL⁻¹ (human lymphocytes) and 247 µg mL⁻¹ (BHK-21 cells), indicating a narrow but exploitable therapeutic window. Collectively, these findings constitute the first report on Colombian C. procera demonstrating potent anti-Staphylococcus activity, MurG-targeted cardenolides, and acceptable erythrocyte compatibility. This study supports EE-CP as a promising source of lead molecules and antibiotic adjuvants, warranting guided fractionation and in vivo validation to optimize efficacy and mitigate cytotoxicity.

Green chemistry has emerged as a key driver of sustainable innovation by redesigning chemical products and processes to reduce environmental and human health impacts while supporting economic development.

Over the last decades, the concern about air pollution has increased significantly, especially in urban areas. Active sampling of air pollutants requires specific instrumentation not always available in all the laboratories. Passive sampling has a lower cost than active alternatives but still requires efforts to cover extensive areas. The use of biological systems as passive samplers might be a solution that provides information about air pollution to assist decision-makers in environmental health and urban planning. This study aims to employ subaerial biofilms (SABs) growing naturally on façades of historical and recent constructions as natural passive biomonitors of atmospheric heavy metals pollution. Concretely, SABs spontaneously growing on constructions located in a tropical climate, like the one of the city of Barranquilla (Colombia), have been used to develop the methodological approach here presented as an alternative to SABS grown under laboratory conditions. After a proper identification of the biocolonizers in the SAB through taxonomic and morphological observations, the study of the particulate matter accumulated on the SABs of five constructions was conducted under a multi-analytical approach based mainly on elemental imaging studies by micro Energy Dispersive X-ray fluorescence spectrometry (μ-EDXRF) and Scanning Electron Microscopy coupled with Energy Dispersive X-ray spectrometry (SEM-EDS) techniques, trying to reduce the time needed and associated costs. This methodology allowed to discriminate metals that are part of the original structure of the SABs, from those coming from the anthropogenic emissions. The whole methodology applied assisted the identification of the main metallic particles that could be associated with nearby anthropogenic sources of emission such as Zn, Fe, Mn, Ni and Ti by SEM-EDS and by μ-EDXRF Ba, Sb, Sn, Cl and Br apart others; revealing that it could be used as a good alternative for a rapid screening of the atmospheric heavy metals pollution.

Oropouche virus (OROV), an emerging orthobunyavirus of increasing public health concern in the Americas, currently lacks approved antiviral therapies. In this study, we employed a structure-based in silico approach to identify natural antiviral scaffolds capable of targeting the Gc glycoprotein, a class II fusion protein essential for host membrane fusion and viral entry. A library of 537 plant-derived compounds was screened against the Gc head domain (PDB ID: 6H3X) through molecular docking and redocking, followed by 100-nanosecond molecular dynamics simulations, MM-PBSA free energy calculations, and ADMET profiling. Curcumin and Berberine emerged as standout candidates. Curcumin demonstrated a balanced profile, with stable binding (−38.14 kcal/mol), low backbone RMSD (1.82 Å), and consistent radius of gyration (Rg ~ 18.8 Å), suggesting strong conformational stability and compactness of the protein–ligand complex. Berberine exhibited the most favorable binding energy (−13.10 kcal/mol) and retained dynamic stability (RMSD 1.86 Å; Rg ~ 19.0 Å), though accompanied by predicted cytotoxicity that may require structural refinement. Both compounds induced reduced residue-level fluctuations (RMSF < 2.5 Å) in functionally critical regions of the Gc protein, consistent with a mechanism of action that involves stabilization of the prefusion conformation and interference with the structural transitions required for viral entry. These findings identify curcumin and berberine as promising scaffolds for anti-OROV drug development and offer a rational foundation for future experimental validation targeting viral fusion mechanisms.