-
Langmuir : the ACS Journal of Surfaces... Jan 2023Small organic molecules have been shown to produce sufficient power densities allowing them to be environmentally friendly renewable fuel sources and an important part...
Small organic molecules have been shown to produce sufficient power densities allowing them to be environmentally friendly renewable fuel sources and an important part of fuel cell research. Affiliated experimental work found propylene glycol, as a source of renewable fuel, produces viable power densities when utilized with an alkaline-acid fuel cell and a Pd(111) catalyst. There is limited theoretical work on propylene glycol's energy reaction pathway. Thus, the first step in understanding how propylene glycol reacts with the Pd(111) slab is understanding its adsorption. In this paper, we present the investigation of adsorption potential energies (APE) of propylene glycol stereoisomers ()-propane-1,2-diol (1,2PGS), ()-propane-1,2-diol (1,2PGR), and propane-1,3-diol (1,3PG) on Pd(111). The isomers are systematically scanned through different configurations to analyze the preferred stable orientation and positional motifs. Density functional theory (DFT) is used to optimize the molecular geometries and surface relaxations. The most stable configuration of the 1,2PG stereoisomers resulted in an APE of -0.97 eV. The most stable configuration of the 1,3PG resulted in an APE of -1.19 eV. Both the 1,2PG(S/R) and 1,3PG isomers favor a motif in which at least one hydroxyl oxygen atom interacts with the surface of the Pd(111) catalyst. The 1,2PG carbon backbone prefers to have the center carbon positioned away from the slab, while the 1,3PG prefers to have the center carbon positioned closer to the slab. The most stable 1,3PG differs from other reported 1,3PG and 1,2PG relaxed configurations in that both of the hydroxyl oxygen atoms interact with the Pd(111) surface. These results show more favorable APEs than previously reported calculations. This paper will discuss in detail the differences between the hydroxyl group motifs and their role in affecting adsorption.
Topics: Adsorption; Carbon; Oxygen; Palladium; Propane; Propylene Glycol; Stereoisomerism
PubMed: 36583559
DOI: 10.1021/acs.langmuir.2c02281 -
Phytochemistry Reviews : Proceedings of... 2022Medicinal plants are one of the most important sources of antiviral agents and lead compounds. Lignans are a large class of natural compounds comprising two phenyl... (Review)
Review
Medicinal plants are one of the most important sources of antiviral agents and lead compounds. Lignans are a large class of natural compounds comprising two phenyl propane units. Many of them have demonstrated biological activities, and some of them have even been developed as therapeutic drugs. In this review, 630 lignans, including those obtained from medicinal plants and their chemical derivatives, were systematically reviewed for their antiviral activity and mechanism of action. The compounds discussed herein were published in articles between 1998 and 2020. The articles were identified using both database searches (e.g., Web of Science, Pub Med and Scifinder) using key words such as: antiviral activity, antiviral effects, lignans, HBV, HCV, HIV, HPV, HSV, JEV, SARS-CoV, RSV and influenza A virus, and directed searches of scholarly publisher's websites including ACS, Elsevier, Springer, Thieme, and Wiley. The compounds were classified on their structural characteristics as 1) arylnaphthalene lignans, 2) aryltetralin lignans, 3) dibenzylbutyrolactone lignans, 4) dibenzylbutane lignans, 5) tetrahydrofuranoid and tetrahydrofurofuranoid lignans, 6) benzofuran lignans, 7) neolignans, 8) dibenzocyclooctadiene lignans and homolignans, and 9) norlignans and other lignoids. Details on isolation and antiviral activities of the most active compounds within each class of lignan are discussed in detail, as are studies of synthetic lignans that provide structure-activity relationship information.
PubMed: 34093097
DOI: 10.1007/s11101-021-09758-0 -
Frontiers in Pharmacology 2020Pain is considered an unpleasant sensory and emotional experience, being considered as one of the most important causes of human suffering. Computational chemistry...
INTRODUCTION
Pain is considered an unpleasant sensory and emotional experience, being considered as one of the most important causes of human suffering. Computational chemistry associated with bioinformatics has stood out in the process of developing new drugs, through natural products, to manage this condition.
OBJECTIVE
To analyze, through literature data, recent molecular coupling studies on the antinociceptive activity of essential oils and monoterpenes.
DATA SOURCE
Systematic search of the literature considering the years of publications between 2005 and December 2019, in the electronic databases PubMed and .
ELIGIBILITY CRITERIA
Were considered as criteria of 1) Biological activity: non-clinical effects of an OE and/or monoterpenes on antinociceptive activity based on animal models and analysis, 2) studies with plant material: chemically characterized essential oils and/or their constituents isolated, 3) clinical and non-clinical studies with analysis to assess antinociceptive activity, 4) articles published in English. Exclusion criteria were literature review, report or case series, meta-analysis, theses, dissertations, and book chapter.
RESULTS
Of 16,006 articles, 16 articles fulfilled all the criteria. All selected studies were non-clinical. The most prominent plant families used were Asteraceae, Euphorbiaceae, Verbenaceae, Lamiaceae, and Lauraceae. Among the phytochemicals studied were α-Terpineol, 3-(5-substituted-1,3,4-oxadiazol-2-yl)-N'-[2-oxo-1,2-dihydro-3H-indol-3-ylidene] propane hydrazide, β-cyclodextrin complexed with citronellal, (-)-α-bisabolol, β-cyclodextrin complexed with farnesol, and p-Cymene. The softwares used for docking studies were Molegro Virtual Docker, SybylX, Vlife MDS, AutoDock Vina, Hex Protein Docking, and AutoDock 4.2 in PyRx 0.9. The molecular targets/complexes used were Nitric Oxide Synthase, COX-2, GluR2-S1S2, TRPV1, β-CD complex, CaV, CaV, CaV, and CaV, 5-HT receptor, delta receptor, kappa receptor, and MU (μ) receptor, alpha adrenergic, opioid, and serotonergic receptors, muscarinic receptors and GABA opioid and serotonin receptors, 5-HT and M receptors. Many of the covered studies used molecular coupling to investigate the mechanism of action of various compounds, as well as molecular dynamics to investigate the stability of protein-ligand complexes.
CONCLUSIONS
The studies revealed that through the advancement of more robust computational techniques that complement the experimental studies, they may allow some notes on the identification of a new candidate molecule for therapeutic use.
PubMed: 32547391
DOI: 10.3389/fphar.2020.00777 -
Frontiers in Microbiology 2017The currently available anti- agents have serious limitations. This systematic review was performed to evaluate drugs and new compounds used for the treatment of... (Review)
Review
The currently available anti- agents have serious limitations. This systematic review was performed to evaluate drugs and new compounds used for the treatment of toxoplasmosis. Data was systematically collected from published papers on the efficacy of drugs/compounds used against () globally during 2006-2016. The searched databases were PubMed, Google Scholar, Science Direct, ISI Web of Science, EBSCO, and Scopus. One hundred and eighteen papers were eligible for inclusion in this systematic review, which were both and studies. Within this review, 80 clinically available drugs and a large number of new compounds with more than 39 mechanisms of action were evaluated. Interestingly, many of the drugs/compounds evaluated against act on the apicoplast. Therefore, the apicoplast represents as a potential drug target for new chemotherapy. Based on the current findings, 49 drugs/compounds demonstrated half-maximal inhibitory concentration (IC) values of below 1 μM, but most of them were not evaluated further for effectiveness. However, the derivatives of the ciprofloxacin, endochin-like quinolones and 1-[4-(4-nitrophenoxy) phenyl] propane-1-one (NPPP) were significantly active against tachyzoites both and . Thus, these compounds are promising candidates for future studies. Also, compound 32 ( calcium-dependent protein kinase 1 inhibitor), endochin-like quinolones, miltefosine, rolipram abolish, and guanabenz can be repurposed into an effective anti-parasitic with a unique ability to reduce brain tissue cysts (88.7, 88, 78, 74, and 69%, respectively). Additionally, no promising drugs are available for congenital toxoplasmosis. In conclusion, as current chemotherapy against toxoplasmosis is still not satisfactory, development of well-tolerated and safe specific immunoprophylaxis in relaxing the need of dependence on chemotherapeutics is a highly valuable goal for global disease control. However, with the increasing number of high-risk individuals, and absence of a proper vaccine, continued efforts are necessary for the development of novel treatment options against . Some of the novel compounds reviewed here may represent good starting points for the discovery of effective new drugs. In further, bioinformatic and studies are needed in order to identify new potential toxoplasmicidal drugs.
PubMed: 28163699
DOI: 10.3389/fmicb.2017.00025 -
BMC Anesthesiology 2014In critically ill patients, glucose control with insulin mandates time- and blood-consuming glucose monitoring. Blood glucose level fluctuations are accompanied by... (Review)
Review
BACKGROUND
In critically ill patients, glucose control with insulin mandates time- and blood-consuming glucose monitoring. Blood glucose level fluctuations are accompanied by metabolomic changes that alter the composition of volatile organic compounds (VOC), which are detectable in exhaled breath. This review systematically summarizes the available data on the ability of changes in VOC composition to predict blood glucose levels and changes in blood glucose levels.
METHODS
A systematic search was performed in PubMed. Studies were included when an association between blood glucose levels and VOCs in exhaled air was investigated, using a technique that allows for separation, quantification and identification of individual VOCs. Only studies on humans were included.
RESULTS
Nine studies were included out of 1041 identified in the search. Authors of seven studies observed a significant correlation between blood glucose levels and selected VOCs in exhaled air. Authors of two studies did not observe a strong correlation. Blood glucose levels were associated with the following VOCs: ketone bodies (e.g., acetone), VOCs produced by gut flora (e.g., ethanol, methanol, and propane), exogenous compounds (e.g., ethyl benzene, o-xylene, and m/p-xylene) and markers of oxidative stress (e.g., methyl nitrate, 2-pentyl nitrate, and CO).
CONCLUSION
There is a relation between blood glucose levels and VOC composition in exhaled air. These results warrant clinical validation of exhaled breath analysis to monitor blood glucose levels.
Topics: Blood Glucose; Breath Tests; Exhalation; Humans; Oxidative Stress; Volatile Organic Compounds
PubMed: 24963286
DOI: 10.1186/1471-2253-14-46