Developing Generalizable Scoring Functions for Molecular Docking: Challenges and Perspectives.

Structure-based drug discovery methods, such as molecular docking and virtual screening, have become invaluable tools in developing novel drugs. At the core of these methods are Scoring Functions (SFs), which predict the binding affinity between ligands and protein targets. This study aims to review and contextualize the challenges and best practices in training novel scoring functions to improve their accuracy and generalizability in predicting protein-ligand binding affinities.

Antibacterial and Antioxidant Activities of Hydroalcoholic and Phenolic Extracts from and Leaves.

Traditional Mexican medicine commonly uses infusions of spp. to treat insomnia, injuries, and infections. The antibacterial activities of and were evaluated for the first time against a panel of Gram-positive and Gram-negative bacteria that have implications for human health, including , , , , , and .

Antioxidant Active Phytochemicals in Explained by Aquaporin Mechanisms.

The antioxidant action of terngymnoside C () and hydroxytyrosol-1-glucoside (), isolated for the first time from the flower buds of , as well as katsumadin (), obtained from the seedless fruits, was evaluated using ABTS and HO- models. In silico docking analysis of , , and determined their affinity forces to the aquaporin monomers of the modeled protein 3 (AQP3) and human protein 7 (AQP7) channels that regulate the HO cell transport. The ABTS antiradical capacity of these compounds showed IC values of 22.

Fungal Planet description sheets: 1614-1696.

Novel species of fungi described in this study include those from various countries as follows: , in leaves of , among deep leaf litter, from uredinium of on , on well-rotted twigs and litter in mixed wet sclerophyll and subtropical rainforest. , on twigs of , on bark, in savannas with shrubs and trees. , on leaves of , (incl.