Publications

Abstract The discovery and development of new drugs is a lengthy, complex, and costly process, often requiring 10-20 years to progress from initial concept to market approval, with clinical trials representing the most resource-intensive stage. In recent years, Artificial Intelligence (AI) has emerged as a transformative technology capable of reshaping the entire pharmaceutical research and development (R&D) pipeline. The purpose of this narrative review is to examine the role of AI in drug discovery and development, highlighting its contributions, challenges, and future implications for pharmaceutical sciences and global public health. A comprehensive review of the scientific literature was conducted, focusing on published studies, reviews, and reports addressing the application of AI across the stages of drug discovery, preclinical development, clinical trials, and post-marketing surveillance. Key themes were identified, including AI-driven target identification, molecular screening, de novo drug design, predictive toxicity modelling, and clinical monitoring. The reviewed evidence indicates that AI has significantly accelerated drug discovery and development by reducing timeframes, costs, and failure rates. AI-based approaches have enhanced the efficiency of target identification, optimized lead compound selection, improved safety predictions, and supported adaptive clinical trial designs. Collectively, these advances position AI as a catalyst for innovation, particularly in promoting accessible, efficient, and sustainable healthcare solutions. However, substantial challenges remain, including reliance on high-quality and representative biomedical data, limited algorithmic transparency, high implementation costs, regulatory uncertainty, and ethical and legal concerns related to data privacy, bias, and equitable access. In conclusion, AI represents a paradigm shift in pharmaceutical research and drug development, offering unprecedented opportunities to improve efficiency and innovation. Addressing its technical, ethical, and regulatory limitations will be essential to fully realize its potential as a sustainable and globally impactful tool for therapeutic innovation.

Abstract Antibiotics have revolutionized medicine, with (fluoro)quinolones emerging as one of the most impactful classes of antibacterial agents. Since their introduction, four generations of (fluoro)quinolones have been developed, demonstrating a broad spectrum of activity, favourable pharmacokinetics, and clinical efficacy. However, the rise of multidrug-resistant pathogens has posed significant challenges to their continued effectiveness, particularly in healthcare settings. Among the main resistant species, Staphylococcus aureus, particularly methicillin-resistant strains (MRSA), Klebsiella pneumoniae, Enterococcus spp. (E. faecium and E. faecalis), Campylobacter spp., and Acinetobacter baumannii are the most important. This critical literature review provides an updated perspective on (fluoro)quinolones (old and new), encompassing their spectrum of activity, pharmacokinetics, mechanisms of resistance, and the role of antimicrobial stewardship in preserving their utility, to address the growing threat of resistance.

Abstract The worldwide increase in antifungal resistance, particularly in Candida sp., requires the exploration of novel therapeutic agents. Natural compounds have been a rich source of antimicrobial molecules, where peptides constitute the class of the most bioactive components. Therefore, this study looks into the target-specific binding efficacy of insect-derived antifungal peptides (n = 37) as possible alternatives to traditional antifungal treatments. Using computational methods, namely the HPEPDOCK and HDOCK platforms, molecular docking was performed to evaluate the interactions between selected key fungal targets, lanosterol 14-demethylase, or LDM (PDB ID: 5V5Z), secreted aspartic proteinase-5, or Sap-5 (PDB ID: 2QZX), N-myristoyl transferase, or NMT (PDB ID: 1NMT), and dihydrofolate reductase, or DHFR, of C. albicans. The three-dimensional peptide structure was modelled through the PEP-FOLD 3.5 tool. Further, we predicted the physicochemical properties of these peptides through the ProtParam and PEPTIDE 2.0 tools to assess their drug-likeness and potential for therapeutic applications. In silico results show that Blap-6 from Blaps rhynchopeter and Gomesin from Acanthoscurria gomesiana have the most antifungal potential against all four targeted proteins in Candida sp. Additionally, a molecular dynamics simulation study of LDM-Blap-6 was carried out at 100 nanoseconds. The overall predictions showed that both have strong binding abilities and are good candidates for drug development. In in vitro studies, Gomesin achieved complete biofilm eradication in three out of four Candida species, while Blap-6 showed moderate but consistent reduction across all species. C. tropicalis demonstrated relative resistance to complete eradication by both peptides. The present study provides evidence to support the antifungal activity of certain insect peptides, with potential to be used as alternative drugs or as a template for a new synthetic or modified peptide in pursuit of effective therapies against Candida spp.

Abstract European legislation defines cosmetics as substances or mixtures designed to contact external body parts for cleaning, protection, fragrance, maintenance, or appearance modification. Cosmetic regulation has become increasingly important in recent years, as the number of consumers continues to grow. One of the major challenges of the cosmetic industry is effectively communicating to consumers the critical need to avoid using expired products for several safety reasons, with microbial contamination being among the most significant concerns. A key research priority involves understanding how bacterial and fungal populations commonly proliferate within cosmetic formulations. Regulatory standards strictly prohibit specific microorganisms in finished cosmetic products, as specified in EMA guidelines, making microbiological assessment an essential component of product evaluation. This review examines the prevalence, risks, and control measures associated with microbial contamination in cosmetic products. Special attention is given to the most isolated microorganisms, factors contributing to contamination, and current preservation strategies in the cosmetic industry. © 2025 Elsevier B.V., All rights reserved.

Abstract Numerous studies in humans, animal models and cell lines have suggested the potential benefits from the consumption of green tea polyphenols, including prevention of cancer and heart diseases. However these potential effects have been strongly limited by green tea catechins low bioavailability, which hinders the development of therapeutic applications. In this review formulations that are being proposed for delivery of green tea catechins are discussed. New delivery systems are presented as valid alternatives to overcome the limitations such as green tea catechins poor stability or intestinal absorption.

Abstract In recent years, much attention has been given to dietary antioxidants, especially polyphenols. Several peptides derived from protein molecules have also been found to show antioxidant capacity along with other biological properties and thus there is an increasing interest in these compounds as health promoters. This review summarizes and discusses the main sources of antioxidative peptides with focus on food-derived peptides (animal, plant and marine sources), methods of preparation, antioxidant capacity evaluation as well as their proposed mechanisms of action. A discussion of the potential health effects and comments on the different applications for these antioxidants and their potential research interest are also subject of this review.

Abstract The oxidative stability of refined sunflower oil in the presence and in the absence of propyl caffeate (PC), propyl hydrocaffeate (PHC), propyl ferulate (PF), and propyl isoferulate (PI) has been evaluated according to the Rancimat method. The antioxidant activity of the phenolic derivatives was compared with that obtained with native [alpha -tocopherol (alpha -TOH)] and synthetic [propyl gallate (PG)] antioxidants. The results allow the establishment of a decreasing order of antioxidant power: PG > PHC > PC much greater than alpha -TOH > PI > PF. The oxidative stability was improved neither by the addition of PF nor by a supplement of alpha -TOH. Moreover, a positive antioxidant effect was obtained for PC that was placed between those of alpha -TOH and PG. The antioxidant activity of PHC was higher than that of its analogue (PC). A dose-dependent effect was observed for PG, PHC, and PC. A chain-breaking mechanism was proposed for the antioxidant activity of propyl phenolic esters because the same ranking order of efficacy was obtained for their antiradical activities evaluated by using the 2,2-diphenyl-1-picrylhydrazyl radical method.

Abstract Fifty-nine xanthones (= 9H-xanthen-9-ones) of natural or synthetic origin were investigated for their inhibitory activity toward monoamine-oxidase A (MAO-A) and MAO-B. The compounds demonstrated reversible. time-independent activities, with selectivity toward MAO-A. The most active inhibitor had an IC50 of 40 nM. Electron absorption spectroscopy revealed the formation of a 1:1 charge-transfer complex between lumiflavine and xanthones. 3D-QSAR Studies according to the CoMFA/GOLPE procedure provided information on the relationship between steric and electrostatic fields and MAO-A inhibition. The ALMOND procedure yielded additional topographical information on structural factors favoring activity.

Abstract The antiradical activity of caffeic acid (1), dihydrocaffeic acid (5), and their corresponding n-alkyl esters was evaluated by using the 2,2-diphenyl-1-picrylhydrazyl radical (DPPH.) method. Dihydrocaffeic acid (5) was the most potent compound, having an antiradical effect higher than that of (+/-)-alpha-tocopherol, whereas caffeic acid (1) was less efficient. Esterification of the carboxyl group of dihydrocaffeic acid (5) had a dramatic effect on its antiradical potency, but similar effects were not observed for caffeic acid (1) derivatives. The n-alkyl esters of both phenolic series had similar potencies, and their antiradical activities were independent of the alkyl chain length, Dose-dependent scavenger effects were found in both series. Acid-base properties of the compounds, evaluated by using potentiometry and spectrophotometry, showed that the catechol moiety had pK(a2) and pK(a3) values of 9.24-9.02 and 11.38-10.99 in the dihydrocaffeic series and 8.48-8.24 and 11.38-11.07 in the caffeic series, respectively. Antiradical activity and pK(a) values of the compounds were not related.

Abstract In this work several methods for evaluation of the degree of lipid oxidation and antioxidant activity are reviewed. Some aspects related to the recent advances mentioned in the literature are also reported.