scholarly journals Correction: Synthesis, crystal structure, and optical properties of fluorinated poly(pyrazole) ligands and in silico assessment of their affinity for volatile organic compounds

2020 ◽  
Vol 44 (30) ◽  
pp. 13216-13216
Author(s):  
Alessandro Pedrini ◽  
Angelo Maspero ◽  
Silvia Bracco ◽  
Angiolina Comotti ◽  
Simona Galli ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Optical Properties ◽  
Volatile Organic Compounds ◽  
Organic Compounds ◽  
In Silico ◽  
Volatile Organic ◽  
Pyrazole Ligands

Correction for ‘Synthesis, crystal structure, and optical properties of fluorinated poly(pyrazole) ligands and in silico assessment of their affinity for volatile organic compounds’ by Alessandro Pedrini et al., New J. Chem., 2020, 44, 6443–6455, DOI: 10.1039/D0NJ00259C.

scholarly journals Synthesis, crystal structure, and optical properties of fluorinated poly(pyrazole) ligands and in silico assessment of their affinity for volatile organic compounds

2020 ◽  
Vol 44 (16) ◽  
pp. 6443-6455
Author(s):  
Alessandro Pedrini ◽  
Angelo Maspero ◽  
Silvia Bracco ◽  
Angelina Comotti ◽  
Simona Galli ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Optical Properties ◽  
Volatile Organic Compounds ◽  
Organic Compounds ◽  
Coordination Polymers ◽  
In Silico ◽  
Organic Ligand ◽  
Porous Coordination Polymers ◽  
Volatile Organic ◽  
Pyrazole Ligands

Increasing fluorination of an organic ligand forming porous coordination polymers results in enhanced affinity for volatile organic compounds (VOCs) without affecting the fluorescence properties, thus opening new perspectives for VOC sensing.

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

2021 ◽  
Vol 19 (1) ◽  
pp. 273
Author(s):  
Valentina Roviello ◽  
Pasqualina Liana Scognamiglio ◽  
Ugo Caruso ◽  
Caterina Vicidomini ◽  
Giovanni N. Roviello
Keyword(s):  
Volatile Organic Compounds ◽  
Organic Compound ◽  
Organic Compounds ◽  
In Silico ◽  
Health Benefits ◽  
Biogenic Volatile Organic Compounds ◽  
Potential Health ◽  
Forest Bathing ◽  
In Silico Studies ◽  
Volatile Organic

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.

Assessment of predictivity of volatile organic compounds carcinogenicity and mutagenicity by freeware in silico models

2017 ◽  
Vol 91 ◽  
pp. 1-8 ◽  
Author(s):  
Lília Ribeiro Guerra ◽  
Alessandra Mendonça Teles de Souza ◽  
Juliana Alves Côrtes ◽  
Viviane de Oliveira Freitas Lione ◽  
Helena Carla Castro ◽  
...  
Keyword(s):  
Volatile Organic Compounds ◽  
Organic Compounds ◽  
In Silico ◽  
Volatile Organic ◽  
In Silico Models

scholarly journals On the capacity of putative plant odorant-binding proteins to bind volatile plant isoprenoids

2021 ◽  
Author(s):  
Deborah Giordano ◽  
Angelo Facchiano ◽  
Sabato D’Auria ◽  
Francesco Loreto
Keyword(s):  
Volatile Organic Compounds ◽  
Data Base ◽  
Organic Compounds ◽  
In Silico ◽  
Simulation Experiments ◽  
Odorant Binding Proteins ◽  
Plant Communication ◽  
Volatile Organic ◽  
Odorant Binding ◽  
Data Base Search

AbstractPlants use odors not only to recruit other organisms for symbioses, but to ‘talk’ to each other. Volatile organic compounds (VOCs) from “emitting” plants inform the “receiving” (listening) plants of impending stresses or simply of their presence. However, the receptors that allow receivers to perceive the volatile cue are elusive. Most likely, plants (as animals) have odorant bind proteins (OBPs), and in fact few OBPs are known to bind “stress-induced” plant VOCs. We investigated whether OBPs may bind volatile constitutive and stress-induced isoprenoids, the most emitted plant VOCs, with well-established roles in plant communication. First, we performed a data base search that generated a list of candidate plant OBPs. Second, we investigated in silico the ability of the identified candidate plant OBPs to bind VOCs by molecular simulation experiments. Our results show that monoterpenes can bind the same OBPs that were described to bind other stress-induced VOCs. Whereas, the constitutive hemiterpene isoprene does not bind any investigated OBP and may not have an info-chemical role. We conclude that, as for animal, plant OBPs may bind different VOCs. Despite being generalist and not specialized, plant OBPs may play an important role in allowing plants to eavesdrop messages sent by neighboring plants.

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