Sergio Manzetti

Linnaeus University

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Alexander Trounev

Kuban State Agrarian University

David van der Spoel

Science for Life Laboratory

Otto Andersen

Vestlandsforsking

Hadi Behzadi

Kharazmi University

Tian Lu

University of Science and Technology Liaoning

Payman Roonasi

Kharazmi University

Mehdi D. Esrafili

University of Maragheh

Ha‐Linh Thi Le

Centre National de la Recherche Scientifique

R. Ghisi

University of Padua

Holger Vach

École Polytechnique

Cooperative Institutions

University of Queensland

Kharazmi University

Science for Life Laboratory

QIMR Berghofer Medical Research Institute

Uppsala University

Queensland University of Technology

Fjordforsk (Norway)

Tarbiat Modares University

Centre National de la Recherche Scientifique

University of Melbourne

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Research and Environmental Protection of Norwegian fjords: A Standstill

Journal of Marine Science Research & Development (2013)

Sergio Manzetti

The two longest and deepest Norwegian fjords, the Hardanger fjord and Sognefjord are representing two large ecosystems which are undergoing a severe environmental threat. Unfortunately, since the publication of “A critical View of the Environmental condition of the Sognefjord” [ 1 ] no new measures have been implemented. The legislative system still accounts the County as the representative entity for addressing and implementing the necessary measures for defending these vulnerable ecosystems. Recent developments indicate that the Norwegian Salmon (the Voss-salmon) has received some attention from the Norwegian Environmental Ministry, however the Sognefjord has not been subjected to any legislative changes for increasing protection of its marine life and environment and aquaculture stations are increasingly being proposed in this region as well. This brief editorial refers the news and changes which have occurred recently with regards to environmental condition of Norwegian fjords.

Fjord

Norwegian

Christian ministry

Marine research

10.4172/2155-9910.s2-001

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Citations (3)

Toward a Computational Ecotoxicity Assay

Journal of Chemical Information and Modeling (2020)

Natasha Kamerlin Mickaël G. Delcey Sergio Manzetti David van der Spoel

Thousands of anthropogenic chemicals are released into the environment each year, posing potential hazards to human and environmental health. Toxic chemicals may cause a variety of adverse health effects, triggering immediate symptoms or delayed effects over longer periods of time. It is thus crucial to develop methods that can rapidly screen and predict the toxicity of chemicals to limit the potential harmful impacts of chemical pollutants. Computational methods are being increasingly used in toxicity predictions. Here, the method of molecular docking is assessed for screening potential toxicity of a variety of xenobiotic compounds, including pesticides, pharmaceuticals, pollutants, and toxins derived from the chemical industry. The method predicts the binding energy of pollutants to a set of carefully selected receptors under the assumption that toxicity in many cases is related to interference with biochemical pathways. The strength of the applied method lies in its rapid generation of interaction maps between potential toxins and the targeted enzymes, which could quickly yield molecular-level information and insight into potential perturbation pathways, aiding in the prioritization of chemicals for further tests. Two scoring functions are compared: Autodock Vina and the machine-learning scoring function RF-Score-VS. The results are promising, although hampered by the accuracy of the scoring functions. The strengths and weaknesses of the docking protocol are discussed, as well as future directions for improving the accuracy for the purpose of toxicity predictions.

Prioritization

Ecotoxicity

10.1021/acs.jcim.0c00574

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Citations (9)

Accumulation of perfluorinated alkyl substances (PFAS) in agricultural plants: A review

Environmental Research (2018)

R. Ghisi Teofilo Vamerali Sergio Manzetti

Perfluorooctanoic acid

Perfluorooctane

Leafy vegetables

10.1016/j.envres.2018.10.023

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Citations (486)

Molecular and crystal assembly inside the carbon nanotube: encapsulation and manufacturing approaches

Advances in Manufacturing (2013)

Sergio Manzetti

Encapsulation

Nanoengineering

Nanosensor

Nanoelectronics

10.1007/s40436-013-0030-5

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Citations (38)

An investigation into the physical, chemical and thermochemical properties of Niobium nanoclusters

Sergio Manzetti

The search for spin-polarized metal clusters, energetic crystals and conductive materials is a paramount part of Nanotechnology. Adapting quantum chemistry and quantum mechanics methods to study an ...

Nanoclusters

Thermochemistry

10.13140/rg.2.2.22657.76641

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Citations (0)

Modelling the North-Pole hexagon of Saturn using a supersymmetric wave-equation

Sergio Manzetti Alexander Trounev

Planetary atmospheric dynamics is a critical part of astrophysics, which aids in understanding the fluctuations in the atmosphere on other planets as well as planet Earth. Saturn has been known to ...

10.13140/rg.2.2.25077.52963

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Citations (1)

Formation of quantum vortices in a rotating sphere in an electromagnetic field

Sergio Manzetti Alexander Trounev

Vortexes in three dimensional systems are an emerging topic of study in the realm of quantum physics, particle physics and magnetism. In this study we describe a new Hamiltonian, and solve it numer ...

Hamiltonian (control theory)

Magnetism

10.13140/rg.2.2.15366.22083/3

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Polycyclic Aromatic Hydrocarbons in the Environment: Environmental Fate and Transformation

Polycyclic aromatic compounds (2013)

Sergio Manzetti

Abstract Polycyclic aromatic hydrocarbons are toxic and carcinogenic compounds that occur in the environment and derive from two classes processes: petrogenic and pyrogenic processes. The petrogenic part derives from oil- and drilling activities, including oil disasters, spills, and pollution from industrial sites, refineries, and most importantly traffic exhaust emissions, while the pyrogenic part derives from fires, forest fires, volcanic eruptions, and incineration. PAHs have long degradation periods, and recent studies show high accumulated concentrations in soil, aquatic, and atmospheric environments. Particularly with the advent of the winter season, pollution and pollution migration increases by the atmospheric influences on smog clouds, from air to soil, air to water reserves, and from air to humans. This review maps the recent measurements and concentrations of PAHs worldwide, with particular focus on highly exposed regions such as China, India and former Eastern European countries. Monitoring and mapping the fate of PAH is of particular value to environmental scientists, given the carcinogenic and toxic properties of several PAHs. As also reported in this review, the carcinogenicity and toxicity varies with the chemical and molecular character of PAHs varies with size and shape, and the carcinogenic and toxic effect can be higher according to season, type of fuel and source of pollution, and also by the size of the exposed region/site. PAHs are an ubiquitous pollutant class that has to be included in climate regulations at the same level with CO2 and NOx, given their longer half-life and chemical properties which gives a wide range of toxic derivatives during degradation. Key Words: environmentalfatepollutionpolycyclic aromatic hydrocarbons (PAH)transformation Acknowledgments The author would like to thank Prof David van der Spoel for the guest-researcher position at Uppsala University.

10.1080/10406638.2013.781042

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Citations (158)

Electric vehicle battery technologies: From present state to future systems

Renewable and Sustainable Energy Reviews (2015)

Sergio Manzetti Florin Mariașiu

10.1016/j.rser.2015.07.010

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Citations (428)

The geometry and electronic structure of Aristolochic acid: possible implications for a frozen resonance

Journal of Physical Organic Chemistry (2013)

Sergio Manzetti Tian Lu

Molecular mutagens and carcinogens are structures which carry chemical and electronic properties that disturb and interact with the genomic machinery. Principally, a rule of thumb for carcinogens is that carcinogens are expected to introduce covalent irreversible bonding to one or several types of DNA bases, causing errors in the reading frame for the polymerases. 8‐methoxy‐6‐nitrophenanthro[3,4‐d][1,3]dioxole‐5‐carboxylic acid, better known as Aristolochic acid (AA1) is a recognized carcinogen which causes urotherial cancer and is found in certain plants. Its structure is particularly interesting given that it is closely related to phenanthrene in its polycyclic arrangement, and has four functional groups, a carboxyl‐, a nitro‐, a methoxy‐ and a dioxolane group. In this work, the structure of AA1 has been resolved at the MPWPW91 density functional theory method in combination with Aug‐cc‐pVDZ basis sets. A geometry analysis shows that in AA1 the carboxyl group's torsion is caused by steric strain from the nitro group, which elevates the molecular plane of the first phenanthrene ring with 0.1Å. The wavefunction analysis of AA1 shows that the ring deformation enhances a double π‐bond localization in the first ring, adjacent to the dioxalane group, and results in a decrease of ring aromaticity and induces a potentially frozen resonance. Intermolecular and intramolecular interactions were characterized by atoms in molecules and reduced density gradient analysis. This study brings novel information on the geometry and electronic structure of AA1, which are important for the further knowledge of its transformation in vivo and in situ . Copyright © 2013 John Wiley & Sons, Ltd.

10.1002/poc.3111

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Citations (358)