The Healing Power of Clean Rivers: In Silico Evaluation of the Antipsoriatic Potential of Apiin and Hyperoside Plant Metabolites Contained in River Waters

Abstract

Humanity may benefit greatly from intact riverine ecosystems not only because they supply water to be used in the most common human activities, but also for the effects that clean rivers can have on human health. Herein, we used a computational approach to show that some phytochemicals produced by riparian plants as secondary metabolites, which are naturally released into river waters, can have therapeutic properties. These include antipsoriatic activities which we demonstrated in silico by modelling the interaction of apiin, guanosine and hyperoside, a few main river plant metabolites, with NF-kB, IL-17 and IL-36, which are recognized targets involved in psoriasis disease. In particular, we found that apiin and hyperoside are endowed with docking energies and binding affinities which are more favorable than the known reference inhibitors of the three protein targets whilst, in silico, guanosine shows comparable activity with respect to the inhibitors of IL-36 and NF-kB. The low skin permeation (logKp < −8) we predicted for apiin and hyperoside led us to hypothesize their possible utilization as topic antipsoriatic therapeutics, and in particular after PAINS (pan-assay interference compounds) score evaluation, we reached the conclusion that apiin, with no predicted tendency to react nonspecifically with the numerous targets involved in the biological cellular pathways, is particularly interesting for the desired therapeutic application.

The Role of Nutrition and Forest-Bathing in the Physical Rehabilitation of Physically Inactive Patients: From the Molecular Aspects to New Nature-Inspired Techniques

“…It is perhaps our long connection with nature which makes forests ideal locations to de-stress but these benefits are not limited to woodlands. It has been found that humans also benefit enormously from the positive effects of spending time near clean rivers [101,102]. Good quality river water together with thriving biodiversity and a healthy riparian habitat structure combine to create a beneficial space for people to enjoy exercise or sessions of relaxation.…”

CD, UV, and In Silico Insights on the Effect of 1,3-Bis(1′-uracilyl)-2-propanone on Serum Albumin Structure

“…Molecular docking (MD) simulations [ 7 , 64 , 65 , 66 , 67 , 68 ] were performed running the HDOCK server ( , accessed on 30 May 2022) [ 69 , 70 ], suitable for both macromolecule-to-macromolecule [ 69 ] and macromolecules-to-small molecules [ 71 ] rigid dockings, using default parameters. The PDB entry 4f5s [ 72 ] and the energy-minimized 3D structure models of U2O and T2O (obtained by MOLVIEW ( , accessed on 30 May 2022), and saved as .pdb files) were uploaded into the HDOCK server as the target and ligands, respectively.…”

Graffiti Paint on Urban Trees: A Review of Removal Procedures and Ecological and Human Health Considerations

“…A protective effect on human populations by evergreen forests against pandemics was suggested recently due to trees not only reducing air pollution by collecting PM onto plant surfaces but also due to their ability to strengthen the human immune system by generating bioactive volatile organic compounds (VOCs) that when inhaled stimulate the body's defenses [12,13]. This supports the development of 'forest bathing' [14,15] as a therapeutic technique, the creation of nasal sprays containing the most bioactive plant VOCs, the preservation of ecosystems, and most importantly, initiatives promoting an expansion of the areas covered by forests worldwide [16,17].…”