Bioinformatics tools for the study of bioactive peptides from vegetal sources: evolution and future perspectives.

Bioactive peptides from vegetal sources have been shown to have functional properties as anti-inflammatory, antioxidant, antihypertensive or antidiabetic capacity. For this reason, they have been proposed as an interesting and promising alternative to improve human health. In recent years, the numerous advances in the bioinformatics field for in silico prediction have speeded up the discovery of bioactive peptides, also reducing the associated costs when using an integrated approach between the classical and bioinformatics discovery.

Brewers' spent hop revalorization for the production of high added-value cosmetics ingredients with elastase inhibition capacity.

This article summarizes the analysis of α and β-acids and prenylflavonoids from brewers' spent hop (BSH) as source of bioactive molecules to improve skin integrity by inhibiting elastase activity. To maximize the efficacy of the BSH extracts, it was necessary to identify the most bioactive hop compounds and the extraction parameters to maximize elastase inhibition and total antioxidant capacity. Thus, a computational methodology was carried out to test the anti-elastase potential of these hop molecules, detecting cis-iso-α-cohumulone and 8-prenylnaringenin as main inhibitors.

Computational Prediction of Potential Inhibitors of the Main Protease of SARS-CoV-2.

The rapidly developing pandemic, known as coronavirus disease 2019 (COVID-19) and caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has recently spread across 213 countries and territories. This pandemic is a dire public health threat-particularly for those suffering from hypertension, cardiovascular diseases, pulmonary diseases, or diabetes; without approved treatments, it is likely to persist or recur. To facilitate the rapid discovery of inhibitors with clinical potential, we have applied ligand- and structure-based computational approaches to develop a virtual screening methodology that allows us to predict potential inhibitors.