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Ecuador is an important center of biodiversity for the plant subfamily Amaryllidoideae, known for its important bioactive molecules. This study aimed to assess the chemical and biological potential of four different Amaryllidoideae species collected in Ecuador: Urceolina formosa, Urceolina ruthiana, Clinanthus incarnatus, and Stenomesson aurantiacum. Twenty-six alkaloids were identified in the bulb extracts of these species using GC-MS. The extract of S. aurantiacum exhibited the greatest structural diversity and contained the highest amounts of alkaloids, particularly lycorine and galanthamine. Only for this species, identification of all the alkaloids belonging to this chemical profile was not possible. Six of them remain unidentified. The potential of these three Amaryllidoideae genera against Alzheimer's disease was then evaluated by measuring their AChE and BuChE inhibitory activity, revealing that C. incarnatus and U. formosa (from Sucumbíos province) showed the best results with IC50 values of 1.73 ± 0.25 and 30.56 ± 1.56 µg·mL−1, respectively. Molecular dynamic assays were conducted to characterize the possible interactions that occurs among 2-hydroxyanhydrolycorine and the AChE enzyme, concluded that it is stabilized in the pocket in a similar way to galanthamine. This study expands our understanding of the biodiversity of Amaryllidoideae species from Ecuador, highlighting their potential as source of chemical compounds with pharmaceutical applications. [ABSTRACT FROM AUTHOR]

Enzyme–substrate interactions play a fundamental role in elucidating synthesis pathways and synthetic biology, as they allow for the understanding of important aspects of a reaction. Establishing the interaction experimentally is a slow and costly process, which is why this problem has been addressed using computational methods such as molecular dynamics, molecular docking, and Monte Carlo simulations. Nevertheless, this type of method tends to be computationally slow when dealing with a large search space. Therefore, in recent years, methods based on artificial intelligence, such as support vector machines, neural networks, or decision trees, have been implemented, significantly reducing the computing time and covering vast search spaces. These methods significantly reduce the computation time and cover broad search spaces, rapidly reducing the number of interacting candidates, as they allow repetitive processes to be automated and patterns to be extracted, are adaptable, and have the capacity to handle large amounts of data. This article analyzes these artificial intelligence-based approaches, presenting their common structure, advantages, disadvantages, limitations, challenges, and future perspectives. [ABSTRACT FROM AUTHOR]

The increase in and concern about neurodegenerative diseases continue to grow in an increasingly long-lived world population. Therefore, the search for new drugs continues to be a priority for medicinal chemistry. We present here the synthesis of a series of compounds with acetamide nuclei. Their structures were established using UV-Visible, NMR, HRMS and IR techniques. Furthermore, we report the crystal structures that were obtained from compounds 5a-5d by X-ray diffraction. The compounds were evaluated as potential inhibitors of the monoxidase enzymes; A (MAO-A) and B (MAO-B), and cholinesterases; acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) through in silico studies using the induced fit docking (IFD) method and binding free energy (Δ G bind ) calculations by the MMGBSA method. Interestingly, compounds 5b, 5c and 5d showed much better Δ G bind than the reference drug Zonisamide. Compound 5c is the best in the series, which indicates a potential selective affinity of our compounds against MAO-B, which could be a promising finding in the search for new drugs for Parkinson's disease treatment. The acetamide crystal exhibits moderate NLO properties suggesting that it could be considered a potential candidate for application in nonlinear optical devices., Competing Interests: The authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest., (This journal is © The Royal Society of Chemistry.)