Evaluating In Silico the Potential Health and Environmental Benefits of Houseplant Volatile Organic Compounds for an Emerging ‘Indoor Forest Bathing’ Approach

Abstract

The practice of spending time in green areas to gain the health benefits provided by trees is well known, especially in Asia, as ‘forest bathing’, and the consequent protective and experimentally detectable effects on the human body have been linked to the biogenic volatile organic compounds released by plants. Houseplants are common in houses over the globe and are particularly appreciated for aesthetic reasons as well for their ability to purify air from some environmental volatile pollutants indoors. However, to the best of our knowledge, no attempt has been made to describe the health benefits achievable from houseplants thanks to the biogenic volatile organic compounds released, especially during the day, from some of them. Therefore, we performed the present study, based on both a literature analysis and in silico studies, to investigate whether the volatile compounds and aerosol constituents emitted by some of the most common houseplants (such as peace lily plant, Spathiphyllum wallisii, and iron plant, Aspidistra eliator) could be exploited in ‘indoor forest bathing’ approaches, as proposed here for the first time not only in private houses but also public spaces, such as offices, hospitals, and schools. By using molecular docking (MD) and other in silico methodologies for estimating vapor pressures and chemico-physical/pharmacokinetic properties prediction, we found that β-costol is an organic compound, emitted in appreciable amounts by the houseplant Spathiphyllum wallisii, endowed with potential antiviral properties as emerged by our MD calculations in a SARS-CoV-2 Mpro (main protease) inhibition study, together with sesquirosefuran. Our studies suggest that the anti-COVID-19 potential of these houseplant-emitted compounds is comparable or even higher than known Mpro inhibitors, such as eugenol, and sustain the utility of houseplants as indoor biogenic volatile organic compound emitters for immunity boosting and health protection.

New N4-Donor Ligands as Supramolecular Guests for DNA and RNA: Synthesis, Structural Characterization, In Silico, Spectrophotometric and Antimicrobial Studies

“…We performed molecular docking simulations [ 60 , 61 , 62 , 63 ] with the HDOCK server ( , accessed on 20 September 2022) [ 64 , 65 ], suitable for both macromolecule-to-macromolecule [ 64 ] and macromolecules-to-small molecule [ 66 ] rigid dockings, using default parameters. The PDB entries 1BNA [ 44 ], relative to the DNA dodecamer d(CpGpCpGpApApTpTpCpGpCpG), and 1U2A, relative to the stem-loop IIa from yeast U2 small nuclear RNA [ 45 ], were used as models of DNA and RNA, respectively, for our blind dockings.…”

Protein Binding of Benzofuran Derivatives: A CD Spectroscopic and In Silico Comparative Study of the Effects of 4-Nitrophenyl Functionalized Benzofurans and Benzodifurans on BSA Protein Structure

“…Molecular docking analysis, a methodology widely employed in drug discovery [ 46 , 47 , 48 , 49 , 50 ], in the specific case of the interaction of BF1 and BDF1 with BSA was performed using PatchDock, a docking program based on ligand–receptor geometric shape complementarity [ 51 , 52 ]. FireDock software was then used for rescoring and refinement thanks to its ability to improve the flexibility and scoring errors typically had during the molecular docking calculations by fast rigid-body docking tools [ 53 ].…”

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.…”