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Journal of Enzyme Inhibition and... Dec 2020Telomeres length and telomerase activity are currently considered aging molecular stigmata. Water is a major requirement for our body and water should be alkaline....
Telomeres length and telomerase activity are currently considered aging molecular stigmata. Water is a major requirement for our body and water should be alkaline. Recent reports have shown that aging is related to a reduced water intake. We wanted to investigate the effect of the daily intake of alkaline water on the molecular hallmark of aging and the anti-oxidant response. We watered a mouse model of aging with or without alkaline supplementation. After 10 months, we obtained the blood, the bone marrow and the ovaries from both groups. In the blood, we measured the levels of ROS, SOD-1, GSH, and the telomerase activity and analysed the bone marrow and the ovaries for the telomeres length. We found reduced ROS levels and increased SOD-1, GSH, telomerase activity and telomeres length in alkaline supplemented mice. We show here that watering by using alkaline water supplementation highly improves aging at the molecular level.
Topics: Aging; Alkalies; Animals; Antioxidants; Dietary Supplements; Dose-Response Relationship, Drug; Female; Mice; Mice, Inbred C57BL; Molecular Structure; Structure-Activity Relationship; Water
PubMed: 32106720
DOI: 10.1080/14756366.2020.1733547 -
The Journal of Physical Chemistry. B Sep 2022While it is known since the early work by Edsall, Frank and Evans, Kauzmann, and others that the thermodynamics of solvation of nonpolar solutes in water is unusual and... (Review)
Review
While it is known since the early work by Edsall, Frank and Evans, Kauzmann, and others that the thermodynamics of solvation of nonpolar solutes in water is unusual and has implications for the thermodynamics of protein folding, only recently have its connections with the unusual temperature dependence of the density of solvent water been illuminated. Such density behavior is, in turn, one of the manifestations of a nonstandard thermodynamic pattern contemplating a second, liquid-liquid critical point at conditions of temperature and pressure at which water exists as a deeply supercooled liquid. Recent experimental and computational work unambiguously points toward the existence of such a critical point, thereby providing concrete answers to the questions posed by the 1976 pioneering experiments by Speedy and Angell and the associated "liquid-liquid transition hypothesis" posited in 1992 by Stanley and co-workers. Challenges of this phenomenology to the branch of Statistical Mechanics remain.
Topics: Chemistry, Physical; Humans; Solvents; Temperature; Thermodynamics; Water
PubMed: 36001372
DOI: 10.1021/acs.jpcb.2c05274 -
Current Medicinal Chemistry 2019The inclusion of direct effects mediated by water during the ligandreceptor recognition is a hot-topic of modern computational chemistry applied to drug discovery and... (Review)
Review
BACKGROUND
The inclusion of direct effects mediated by water during the ligandreceptor recognition is a hot-topic of modern computational chemistry applied to drug discovery and development. Docking or virtual screening with explicit hydration is still debatable, despite the successful cases that have been presented in the last years. Indeed, how to select the water molecules that will be included in the docking process or how the included waters should be treated remain open questions.
OBJECTIVE
In this review, we will discuss some of the most recent methods that can be used in computational drug discovery and drug development when the effect of a single water, or of a small network of interacting waters, needs to be explicitly considered.
RESULTS
Here, we analyse the software to aid the selection, or to predict the position, of water molecules that are going to be explicitly considered in later docking studies. We also present software and protocols able to efficiently treat flexible water molecules during docking, including examples of applications. Finally, we discuss methods based on molecular dynamics simulations that can be used to integrate docking studies or to reliably and efficiently compute binding energies of ligands in presence of interfacial or bridging water molecules.
CONCLUSIONS
Software applications aiding the design of new drugs that exploit water molecules, either as displaceable residues or as bridges to the receptor, are constantly being developed. Although further validation is needed, workflows that explicitly consider water will probably become a standard for computational drug discovery soon.
Topics: Drug Discovery; Molecular Docking Simulation; Molecular Dynamics Simulation; Protein Binding; Proteins; Thermodynamics; Water
PubMed: 29756561
DOI: 10.2174/0929867325666180514110824 -
Journal of the American Chemical Society Dec 2018Liquid water is considered poorly understood. How are water's physical properties encoded in its molecular structure? We introduce a statistical mechanical model...
Liquid water is considered poorly understood. How are water's physical properties encoded in its molecular structure? We introduce a statistical mechanical model (CageWater) of water's hydrogen-bonding (HB) and Lennard-Jones (LJ) interactions. It predicts the energetic and volumetric and anomalous properties accurately. Yet, because the model is analytical, it is essentially instantaneous to compute. This model advances our understanding beyond current molecular simulations and experiments. Water has long been regarded as a "2-density liquid": a dense LJ liquid and a looser HB one. Instead, we find here a different antagonism underlying water structure-property relations: HBs in water-water pairs drive density, while HBs in cooperative cages drive openness. The balance shifts strongly with temperature and pressure. This model interprets the molecular structures underlying the liquid-liquid phase transition in supercooled water. It may have value in geophysics, biomolecular modeling, and engineering of materials for water purification and green chemistry.
Topics: Hydrogen Bonding; Models, Chemical; Phase Transition; Pressure; Static Electricity; Temperature; Thermodynamics; Water
PubMed: 30461279
DOI: 10.1021/jacs.8b08856 -
Scientific Reports Aug 2023Due to increased manufacture and recycling of lithium batteries across the world, we may anticipate a rise in lithium pollution in the aquatic environment and drinking...
Due to increased manufacture and recycling of lithium batteries across the world, we may anticipate a rise in lithium pollution in the aquatic environment and drinking water reservoirs. In order to investigate the current status regarding the lithium content in Hungarian tap waters, samples were collected from the public drinking water supply systems of 19 county seats in Hungary during seasonally selected times. Depending on the water sources, such as bank-filtrated river water, surface water from open reservoirs, and groundwater, the lithium concentrations varied between 0.90-4.23, 2.12-11.7 and 1.11-31.4 µg/L, respectively, while the median values were 3.52, 5.02 and 8.55 µg/L, respectively. The lithium concentration in the bottled Hungarian mineral waters was also determined since the daily intake of lithium can be influenced by the consumption of mineral waters. The concentrations ranged from 4.2 to 209 µg/L, while the median value was only 17.8 µg/L. Additionally, a correlation was only found between lithium and potassium concentrations. The lithium concentration was also assessed at ten sampling locations in the Hungarian segment of the Danube River since the Danube water is also a water source for additional drinking water utilities using bank filtration technology. The mean and median lithium concentrations were 2.78 and 2.64 µg/L, respectively.
Topics: Drinking Water; Hungary; Lithium; Rivers; Water Supply; Mineral Waters; Minerals; Water Pollutants, Chemical
PubMed: 37532748
DOI: 10.1038/s41598-023-38864-6 -
Chemical Reviews Jul 2016Understanding the structure and dynamics of water's constituent ions, proton and hydroxide, has been a subject of numerous experimental and theoretical studies over the... (Review)
Review
Understanding the structure and dynamics of water's constituent ions, proton and hydroxide, has been a subject of numerous experimental and theoretical studies over the last century. Besides their obvious importance in acid-base chemistry, these ions play an important role in numerous applications ranging from enzyme catalysis to environmental chemistry. Despite a long history of research, many fundamental issues regarding their properties continue to be an active area of research. Here, we provide a review of the experimental and theoretical advances made in the last several decades in understanding the structure, dynamics, and transport of the proton and hydroxide ions in different aqueous environments, ranging from water clusters to the bulk liquid and its interfaces with hydrophobic surfaces. The propensity of these ions to accumulate at hydrophobic surfaces has been a subject of intense debate, and we highlight the open issues and challenges in this area. Biological applications reviewed include proton transport along the hydration layer of various membranes and through channel proteins, problems that are at the core of cellular bioenergetics.
Topics: Acids; Hydrogen; Hydroxides; Lipid Bilayers; Membrane Proteins; Models, Chemical; Molecular Dynamics Simulation; Molecular Structure; Quantum Theory; Surface Tension; Water
PubMed: 27314430
DOI: 10.1021/acs.chemrev.5b00736 -
BMC Plant Biology May 2021Water supply limits agricultural productivity of many crops including lettuce. Identifying cultivars within crop species that can maintain productivity with reduced...
BACKGROUND
Water supply limits agricultural productivity of many crops including lettuce. Identifying cultivars within crop species that can maintain productivity with reduced water supply is a significant challenge, but central to developing resilient crops for future water-limited climates. We investigated traits known to be related to water-use efficiency (WUE) and yield in lettuce, a globally important leafy salad crop, in a recombinant inbred line (RIL) lettuce mapping population, produced from a cross between the cultivated Lactuca sativa L. cv. Salinas and its wild progenitor L. serriola L.
RESULTS
Wild and cultivated lettuce differed in their WUE and we observed transgressive segregation in yield and water-use traits in the RILs. Quantitative trait loci (QTL) analysis identified genomic regions controlling these traits under well-watered and droughted conditions. QTL were detected for carbon isotope discrimination, transpiration, stomatal conductance, leaf temperature and yield, controlling 4-23 % of the phenotypic variation. A QTL hotspot was identified on chromosome 8 that controlled carbon isotope discrimination, stomatal conductance and yield under drought. Several promising candidate genes in this region were associated with WUE, including aquaporins, late embryogenesis abundant proteins, an abscisic acid-responsive element binding protein and glutathione S-transferases involved in redox homeostasis following drought stress were also identified.
CONCLUSIONS
For the first time, we have characterised the genetic basis of WUE of lettuce, a commercially important and water demanding crop. We have identified promising candidate genomic regions determining WUE and yield under well-watered and water-limiting conditions, providing important pre-breeding data for future lettuce selection and breeding where water productivity will be a key target.
Topics: Agriculture; Carbon Isotopes; Crops, Agricultural; Droughts; Lactuca; Phenotype; Plant Leaves; Quantitative Trait Loci; Water
PubMed: 34044761
DOI: 10.1186/s12870-021-02987-7 -
Animal : An International Journal of... Jan 2020Water scarcity prevailing in the drylands is threatening the sustainability of livestock production systems. The water footprint (WF) indicator was proposed as a metric...
Water scarcity prevailing in the drylands is threatening the sustainability of livestock production systems. The water footprint (WF) indicator was proposed as a metric of water use. This study aimed to determine the WF and the economic water productivity (EWP) of 1 kg of fat and protein-corrected milk (FPCM) in eight dairy farms (n = 8; animals = 117 ± 62; area = 198 ± 127; 95% confidence level) in northern Tunisia. Then, to assess the effects of three simulation scenarios targeting the reduction of the WF of milk production (scenario A: using triticale silage to replace, on DM basis, the silage of maize, sorghum or ray-grass; scenario B: reducing by 56% the wastage of water devoted to milking, cooling, cleaning and servicing; scenario C: using concentrate feeds imported from Brazil and Argentina instead of that imported from France). A year-round monitoring of on-farm practices was performed using water-meters and recording equipment installed in key locations in the target dairy farms: (i) water used for feed production, (ii) cow watering, (iii) servicing water, (v) crop and forage production and (iv) economic and production performance were controlled by water source (green and blue). Over the eight farms evaluated, milk production consumed on average 1.36 ± 0.41 m3/kg FPCM, of which 0.93 ± 0.40 m3/kg FPCM was green water and 0.42 ± 0.30 m3/kg FPCM was blue water. However, virtual water of 1 kg FPCM averaged 43% ± 14.3%. Water used for feed production for lactating cows represents approximately 87% ± 6% of the total WF of milk production. However, drinking and servicing water contributed by 3.75% ± 2% and 9% ± 5% to the total WF of milk, respectively. The EWP assessment revealed that the selected dairy farms had a relatively small gross margin per m3 of water averaging US$ 0.05 ± 0.04. The variation in WF of milk was mainly associated with diets' ingredients, which affected milk productivity and water consumption. Scenario analysis indicated that using feed with less water requirements or importing feeds from countries where its water consumption is low could reduce consumptive water use for milk production by up to 16%. The efficient use of servicing water could reduce blue WF of milk by up to 4%. The implementation of these measures would lead to potential total water savings in the Tunisian dairy sector of 646 million m3 per year (30%).
Topics: Animal Feed; Animals; Cattle; Dairying; Diet; Female; Tunisia; Water
PubMed: 31287037
DOI: 10.1017/S1751731119001526 -
Physical Chemistry Chemical Physics :... Sep 2022Trimethylamine -oxide (TMAO) and urea are small organic biological molecules. While TMAO is known as a protective osmolyte that promotes the native form of biomolecules,...
Trimethylamine -oxide (TMAO) and urea are small organic biological molecules. While TMAO is known as a protective osmolyte that promotes the native form of biomolecules, urea is a denaturant. An understanding of the impact of TMAO and urea on water structure may aid in uncovering the molecular mechanisms that underlie this activity. Here we investigate binary solutions of TMAO-water, urea-water and ternary solutions of TMAO-urea-water using NMR spectroscopy at 300 K. An enhancement of the total hydrogen bonding in water was found upon the addition of TMAO and this effect was neutralised by a mole ratio of 1-part TMAO to 4-parts urea. Urea was found to have little effect on the strength of water's hydrogen bonding network and the dynamics of water molecules. Evidence was found for a weak interaction between TMAO and urea. Taken together, these results suggest that TMAO's function as a protective osmolyte, and its counteraction of urea, may be driven by the strength of its hydrogen bond interactions with water, and by a secondary reinforcement of water's own hydrogen bond network. They also suggest that the TMAO-urea complex forms through the donation of a hydrogen bond by urea.
Topics: Hydrogen Bonding; Magnetic Resonance Spectroscopy; Methylamines; Urea; Water
PubMed: 36040138
DOI: 10.1039/d2cp02475f -
Tree Physiology Nov 2022Introductory biology lessons around the world typically teach that plants absorb water through their roots, but, unfortunately, absorption of water through leaves and...
Introductory biology lessons around the world typically teach that plants absorb water through their roots, but, unfortunately, absorption of water through leaves and subsequent transport and use of this water for biomass formation remains a field limited mostly to specialists. Recent studies have identified foliar water uptake as a significant net water source for terrestrial plants. The growing interest in the development of a new model that includes both foliar water uptake (in liquid form) and root water uptake to explain hydrogen and oxygen isotope ratios in leaf water and tree rings demands a method for distinguishing between these two water sources. Therefore, in this study, I have devised a new labelling method that utilizes two different water sources, one enriched in deuterium (HDO + D2O; δD = 7.0 × 10 4‰, δ18O = 4.1‰) and one enriched in oxygen-18 (H218O; δD = -85‰, δ18O = 1.1 × 104‰), to simultaneously label both foliar-absorbed and root-absorbed water and quantify their relative contributions to plant biomass. Using this new method, I here present evidence that, in the case of well-watered Cryptomeria japonica D. Don, hydrogen and oxygen incorporated into new leaf cellulose in the rainy season derives mostly from foliar-absorbed water (69% from foliar-absorbed water and 31% from root-absorbed water), while that of new root cellulose derives mostly from root-absorbed water (20% from foliar-absorbed water and 80% from root-absorbed water), and new branch xylem is somewhere in between (55% from foliar-absorbed water and 45% from root-absorbed water). The dual-labelling method first implemented in this study enables separate and simultaneous labelling of foliar-absorbed and root-absorbed water and offers a new tool to study the uptake, transport and assimilation processes of these waters in terrestrial plants.
Topics: Water; Hydrogen; Biomass; Oxygen; Plant Leaves; Plants; Cellulose
PubMed: 35554604
DOI: 10.1093/treephys/tpac055