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Article ; Online: Hypothesis

Carlos M. Duarte / Łukasz Jaremko / Mariusz Jaremko

Frontiers in Public Health, Vol

Potentially Systemic Impacts of Elevated CO2 on the Human Proteome and Health

2020 Volume 8

Abstract: Uniform CO2 during human evolution (180 to 280 ppm) resulted, because of the role of the CO2-bicarbonate buffer in regulating pH, in rather constant pH (7.35 to 7.45) in human fluids, cells and tissues, determining, in turn, the narrow pH range for ... ...

Abstract	Uniform CO2 during human evolution (180 to 280 ppm) resulted, because of the role of the CO2-bicarbonate buffer in regulating pH, in rather constant pH (7.35 to 7.45) in human fluids, cells and tissues, determining, in turn, the narrow pH range for optimal functioning of the human proteome. Herein, we hypothesize that chronic exposure to elevated pCO2 with increasing atmospheric CO2 (>400 ppm), and extended time spent in confined, crowded indoor atmospheres (pCO2 up to 5,000 ppm) with urban lifestyles, may be an important, largely overlooked driver of change in human proteome performance. The reduced pH (downregulated from 0.1 to 0.4 units below the optimum pH) of extant humans chronically exposed to elevated CO2 is likely to lead to proteome malfunction. This malfunction is due to protein misfolding, aggregation, charge distribution, and altered interaction with other molecules (e.g., nucleic acids, metals, proteins, and drugs). Such alterations would have systemic effects that help explain the prevalence of syndromes (obesity, diabetes, respiratory diseases, osteoporosis, cancer, and neurological disorders) characteristic of the modern lifestyle. Chronic exposure to elevated CO2 poses risks to human health that are too serious to be ignored and require testing with fit-for-purpose equipment and protocols along with indoor carbon capture technologies to bring CO2 levels down to approach levels (180–280 ppm) under which the human proteome evolved.
Keywords	CO2 ; pH ; climate-change ; human ; health ; Public aspects of medicine ; RA1-1270
Subject code	333
Language	English
Publishing date	2020-11-01T00:00:00Z
Publisher	Frontiers Media S.A.
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Novel Novolac Phenolic Polymeric Network of Chalcones

Essam Mohamed Sharshira / Ahmed A. Ataalla / Mohamed Hagar / Mohammed Salah / Mariusz Jaremko / Nader Shehata

Molecules, Vol 27, Iss 5409, p

Synthesis, Characterization, and Thermal–Electrical Conductivity Investigation

2022 Volume 5409

Abstract: A series of novolac phenolic polymeric networks (NPPN) were prepared via an acid-catalyzed polycondensation reaction of formaldehyde with chalcones possessing a p -phenolic OH group. When p -hydroxybenzaldehyde was treated with formaldehyde under the ... ...

Abstract	A series of novolac phenolic polymeric networks (NPPN) were prepared via an acid-catalyzed polycondensation reaction of formaldehyde with chalcones possessing a p -phenolic OH group. When p -hydroxybenzaldehyde was treated with formaldehyde under the same conditions, a phenolic polymer (PP) was obtained. The resulting polymers were isolated in excellent yields (83–98%). Isolated polymers (NPPN, PP) were characterized using FTIR, TGA, and XRD. The results obtained from the TGA revealed that all prepared phenolic polymers have high thermal stability at high temperatures and can act as thermosetting materials. XRD data analysis showed a high degree of amorphousness for all polymers (78.8–89.2%). The electrical conductivities and resistivities of all chalcone-based phenolic networks (NPPN) and p-hydroxybenzaldehyde polymer (PP) were also determined. The physical characteristics obtained from the I-V curve showed that the conductivity of phenolic polymers has a wide range from ultimately negligible values of 0.09 µS/cm up to 2.97 μS/cm. The degree of polarization of the conjugated system’s carbonyl group was attributed to high, low, or even no conductivity for all phenolic polymers since the electronic effects (inductive and mesomeric) could impact the polarization of the carbonyl group and, consequently, change the degree of the charge separation to show varied conductivity values.
Keywords	phenolics ; chalcones ; conducting polymers ; thermal behaviors ; thermosetting polymers ; Organic chemistry ; QD241-441
Subject code	540
Language	English
Publishing date	2022-08-01T00:00:00Z
Publisher	MDPI AG
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Investigation of important biochemical compounds from selected freshwater macroalgae and their role in agriculture

Zahir Shah / Syed Lal Badshah / Arshad Iqbal / Zamarud Shah / Abdul-Hamid Emwas / Mariusz Jaremko

Chemical and Biological Technologies in Agriculture, Vol 9, Iss 1, Pp 1-

2022 Volume 11

Abstract: Abstract Background Freshwater macroalgae possess a number of important secondary metabolites. They are an unexplored source of medicinal compounds. In this study, three freshwater macroalgae—Chara vulgaris, Cladophora glomerata and Spirogyra crassa—were ...

Abstract	Abstract Background Freshwater macroalgae possess a number of important secondary metabolites. They are an unexplored source of medicinal compounds. In this study, three freshwater macroalgae—Chara vulgaris, Cladophora glomerata and Spirogyra crassa—were collected from the river Swat and the river Kabul in the Charsadda district of Khyber Pakhtunkhwa, Pakistan. To assess the role of freshwater macroalgae in agriculture, various experiments were performed on their extracts. Methanolic extract of the three macroalgae were first analyzed through gas chromatography–mass spectrometry (GC–MS) for the presence of important medicinal secondary metabolites. The methanol based macroalgae extracts were tested for antibacterial, insecticidal, cytotoxic and phytotoxic activities. Results Initially, the algae were dried, crushed and treated with methanol for the extraction of secondary metabolites. The GC–MS results contained several important long chain fatty acids and other related long-chain hydrocarbons, such as alkanes and alkenes. Several benzene derivatives were also detected during the course of the investigation. Several of these compounds have established roles in the treatment of human ailments and can be supplied to farm animals. For example, phenylephrine is a decongestant, dilates pupils, increases blood pressure and helps in relieving hemorrhoids. Hexahydropseudoionone has uses in perfumes and other cosmetics. Several essential oils were also detected in the methanolic extract of the three macroalgae that can be utilized in various industrial products. Bioassays showed that these algal extracts—especially the Spirogyra sp. extract—contain moderate to maximum bioactivity. Conclusions Macroalgae possess important secondary metabolites with medicinal properties. These secondary metabolites can be used as biopesticides, plant growth enhancers, and remedies for various diseases in farm animals and for the control of weeds. They can be further explored for isolation and purification of useful biochemical compounds. ...
Keywords	Essential oils ; Macroalgae ; Gas chromatography ; Mass spectrometry ; Fatty acids ; Bioassays ; Agriculture ; S
Subject code	540
Language	English
Publishing date	2022-01-01T00:00:00Z
Publisher	SpringerOpen
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: A pilot study of occupational exposure to ultrafine particles during 3D printing in research laboratories

Giorgio Felici / Joanna Izabela Lachowicz / Simone Milia / Emanuele Cannizzaro / Luigi Cirrincione / Terenzio Congiu / Mariusz Jaremko / Marcello Campagna / Luigi Isaia Lecca

Frontiers in Public Health, Vol

2023 Volume 11

Abstract: Introduction3D printing is increasingly present in research environments, and could pose health risks to users due to air pollution and particulate emissions. We evaluated the nanoparticulate emissions of two different 3D printers, utilizing either fused ...

Abstract	Introduction3D printing is increasingly present in research environments, and could pose health risks to users due to air pollution and particulate emissions. We evaluated the nanoparticulate emissions of two different 3D printers, utilizing either fused filament fabrication with polylactic acid, or stereolithography (SLA) with light curing resin.MethodsNanoparticulate emissions were evaluated in two different research environments, both by environmental measurements in the laboratory and by personal sampling.ResultsThe SLA printer had higher nanoparticulate emissions, with an average concentration of 4,091 parts/cm3, versus 2,203 particles/cm3 for the fused filament fabrication printer. The collected particulate matter had variable morphology and elemental composition with a preponderance of carbon, sulfur and oxygen, the main byproducts.DiscussionOur study implies that when considering the health risks of particulate emissions from 3D printing in research laboratories, attention should be given to the materials used and the type of 3D printer.
Keywords	3D printing ; nanoparticles ; indoor pollutants ; fused filament fabrication ; stereolithography ; Public aspects of medicine ; RA1-1270
Subject code	660
Language	English
Publishing date	2023-06-01T00:00:00Z
Publisher	Frontiers Media S.A.
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Bismuth Oxide Composite-Based Agricultural Waste for Wound Dressing Applications

Mayar Hassan / Mohamed A. Diab / Miral G. Abd El-Wahab / Abdelrahman H. Hegazi / Abdul-Hamid Emwas / Mariusz Jaremko / Mohamed Hagar

Molecules, Vol 28, Iss 5900, p

2023 Volume 5900

Abstract: The purpose of this study was to enhance the antimicrobial activity of bagasse paper by coating the paper with bismuth oxide (Bi 2 O 3 ) and using it to accelerate the process of wound healing. Paper sheets were prepared from sugarcane waste (bagasse). ... ...

Abstract	The purpose of this study was to enhance the antimicrobial activity of bagasse paper by coating the paper with bismuth oxide (Bi 2 O 3 ) and using it to accelerate the process of wound healing. Paper sheets were prepared from sugarcane waste (bagasse). First, the paper sheets were coated with different Bi 2 O 3 concentrations to improve the antimicrobial activity of the paper. After that, the paper sheets were allowed to dry in an oven at 50 °C for 3 h. Then, in vitro antimicrobial activity was evaluated against different microbial species, including Gram-negative bacteria (i.e., Klebsiella pneumonia, Escherichia coli) and Gram-positive bacteria (i.e., Staphylococcus aureus, Streptococcus pyogenes). The obtained results showed that the paper coated with 25% and 100% Bi 2 O 3 had activity against all models of bacteria; however, the paper coated with 100% Bi 2 O 3 composite had the strongest inhibitory effect. Then, bagasse paper was coated with 100% Bi 2 O 3 and different antibiotics, to investigate their wound-healing potency in a wounded rat model for 14 days. Moreover, the paper coated with 100% Bi 2 O 3 inhibited the cellular migration in vitro. Conclusively, coating paper with Bi 2 O 3 enhances the wound-healing potential when applied to wounds. This impact could be ascribed to Bi 2 O 3 ’s broad antibacterial activity, which reduced infection and accelerated the healing process.
Keywords	bismuth oxide composite ; wound dressing ; agriculture waste ; Organic chemistry ; QD241-441
Subject code	290
Language	English
Publishing date	2023-08-01T00:00:00Z
Publisher	MDPI AG
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: A structure-based drug design approach for the identification of antiviral compounds targeting the chikungunya virus RdRp protein

Md. Hridoy Ahmed / Gagandeep Singh / Melvin Castrosanto / Alomgir Hossain / Md. Morshedul Islam Rifat / Sadia Hosna Rima / Vandana Gupta / Rajesh K. Kesharwani / Mariusz Jaremko / Abdul-Hamid Emwas / Prawez Alam / Faizul Azam

Chemical Physics Impact, Vol 8, Iss , Pp 100450- (2024)

2024

Abstract: There are an estimated 3 million Chikungunya virus (CHIKV) infections per year, but no vaccines or specific pharmaceutical treatments are available. RNA-dependent RNA polymerase (RdRp) of CHIKV, encoded by nonstructural protein 4 (nsP4), was targeted to ... ...

Abstract	There are an estimated 3 million Chikungunya virus (CHIKV) infections per year, but no vaccines or specific pharmaceutical treatments are available. RNA-dependent RNA polymerase (RdRp) of CHIKV, encoded by nonstructural protein 4 (nsP4), was targeted to identify potential antiviral compounds in this study. A 3D model of the nsP4 was generated by homology modeling technique and Pockdrug-Server was used to predict ligand binding sites. The pharmacophore hypothesis was developed followed by virtual screening. 300 most potential ligands were selected from a library of 3000 compounds, after filtering for the molecules satisfying Lipinski's Rule of Five. Using molecular docking followed by ADMET analysis, 27 leads were then selected. We used MD simulations of the three best compounds that bind to the catalytic, palm, and thumb domains to find out how the ligand-protein interactions change over time. RMSD, RMSF, radius of gyration, free energy landscapes, and principal component analyses revealed that complexes nsP4-ZINC-12820763 and nsP4-ZINC-33280972 were more stable. Simulated trajectories were further used to compute MMGBSA binding energies of PubChem-135638918 (-22.33 kcal/mol), ZINC-12820763 (-50.19 kcal/mol) and ZINC-33280972 (-32.69 kcal/mol) bound to catalytic, palm and thumb domains, respectively. HOMO and LUMO of potential molecules were also investigated using density functional theory computations. With the support of computational simulations, three compounds were shown to have the potential to inhibit RdRp of CHIKV and need further evaluation using in-vitro and in-vivo analysis.
Keywords	Chikungunya ; Homology modeling ; E-pharmacophore ; Molecular docking ; Molecular dynamics ; Physics ; QC1-999 ; Chemistry ; QD1-999
Subject code	540
Language	English
Publishing date	2024-06-01T00:00:00Z
Publisher	Elsevier
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Complexation of uranyl (UO2)2+ with bidentate ligands

Abeer A Sharfalddin / Abdul-Hamid Emwas / Mariusz Jaremko / Mostafa A Hussien

PLoS ONE, Vol 16, Iss 8, p e

XRD, spectroscopic, computational, and biological studies.

2021 Volume 0256186

Abstract: Three new uranyl complexes [(UO2)(OAc)2(CMZ)], [(UO2)(OAc)2(MP)] and [(UO2)(OAc)2(SCZ)] were synthesized and characterized by elemental analysis, FT-IR, UV-Vis spectroscopy, powder XRD analysis, and molar conductivity. The IR analysis confirmed binding ... ...

Abstract	Three new uranyl complexes [(UO2)(OAc)2(CMZ)], [(UO2)(OAc)2(MP)] and [(UO2)(OAc)2(SCZ)] were synthesized and characterized by elemental analysis, FT-IR, UV-Vis spectroscopy, powder XRD analysis, and molar conductivity. The IR analysis confirmed binding to the metal ion by the sulfur and ethoxy oxygen atoms in the carbimazole (CMZ) ligand, while in the 6-mercaptopurine (MP) ligand, the sulfur and the N7 nitrogen atom of a purine coordinated binding to the metal ion. The third ligand showed a 1:1 molar ratio and bound via sulfonamide oxygen and the nitrogen of the pyrimidine ring. Analysis of the synthesized complexes also showed that acetate groups had monodentate binding to the (UO22+). Density Functional Theory (DFT) calculations at the B3LYP level showed similar structures to the experimental results. Theoretical quantum parameters predicted the reactivity of the complexes in the order, [(UO2)(OAc)2(SCZ)] > [(UO2)(OAc)2(MP)]> [(UO2)(OAc)2(CMZ)]. DNA binding studies revealed that [(UO2)(OAc)2(SCZ)] and [(UO2)(OAc)2(CMZ)] have the highest binding constant (Kb) among the uranyl complexes. Additionally, strong binding of the MP and CMZ metal complexes to human serum albumin (HSA) were observed by both absorbance and fluorescence approaches. The antibacterial activity of the complexes was also evaluated against four bacterial strains: two gram-negative; Escherichia coli and Klebsiella pneumonia, and two gram-positive; Staphylococcus aureus and Streptococcus mutans. [(UO2)(OAc)2(MP)] had the greatest antibacterial activity against Klebsiella pneumonia, the gram-positive bacteria, with even higher activity than the standard antibiotic. In vitro cytotoxicity tests were also performed against three human cancer lines, and revealed the most cytotoxic complexes to be [(UO2)(OAc)2(SCZ)], which showed moderate activity against a colon cancer cell line. Thus, uranyl addition enhances the antibacterial and anticancer properties of the free ligands.
Keywords	Medicine ; R ; Science ; Q
Subject code	540
Language	English
Publishing date	2021-01-01T00:00:00Z
Publisher	Public Library of Science (PLoS)
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Synthesis of Chitosan-La 2 O 3 Nanocomposite and Its Utility as a Powerful Catalyst in the Synthesis of Pyridines and Pyrazoles

Khaled D. Khalil / Sayed M. Riyadh / Mariusz Jaremko / Thoraya A. Farghaly / Mohamed Hagar

Molecules, Vol 26, Iss 3689, p

2021 Volume 3689

Abstract: Recently, the development of nanocatalysts based on naturally occurring polysaccharides has received a lot of attention. Chitosan (CS), as a biodegradable and biocompatible polysaccharide, is considered to be an excellent template for the design of a ... ...

Abstract	Recently, the development of nanocatalysts based on naturally occurring polysaccharides has received a lot of attention. Chitosan (CS), as a biodegradable and biocompatible polysaccharide, is considered to be an excellent template for the design of a hybrid biopolymer-based metal oxide nanocomposite. In this case, lanthanum oxide nanoparticles doped with chitosan at different weight percentages (5, 10, 15, and 20 wt% CS/La 2 O 3 ) were prepared via a simple solution casting method. The prepared CS/La 2 O 3 nanocomposite solutions were cast in a Petri dish in order to produce the developed catalyst, which was shaped as a thin film. The structural features of the hybrid nanocomposite film were studied by FTIR, SEM, and XRD analytical tools. FTIR spectra confirmed the presence of the major characteristic peaks of chitosan, which were modified by interaction with La 2 O 3 nanoparticles. Additionally, SEM graphs showed dramatic morphological changes on the surface of chitosan, which is attributed to surface adsorption with La 2 O 3 molecules. The prepared CS/La 2 O 3 nanocomposite film (15% by weight) was investigated as an effective, recyclable, and heterogeneous base catalyst in the synthesis of pyridines and pyrazoles. The nanocomposite used was sufficiently stable and was collected and reused more than three times without loss of catalytic activity.
Keywords	chitosan ; La 2 O 3 ; nanocomposite film ; heterogeneous catalysis ; pyridines ; pyrazoles ; Organic chemistry ; QD241-441
Subject code	540
Language	English
Publishing date	2021-06-01T00:00:00Z
Publisher	MDPI AG
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Practical and Computational Studies of Bivalence Metal Complexes of Sulfaclozine and Biological Studies

Abeer A Sharfalddin / Abdul-Hamid Emwas / Mariusz Jaremko / Mostafa A. Hussien

Frontiers in Chemistry, Vol

2021 Volume 9

Abstract: In the search for novel, metal-based drug complexes that may be of value as anticancer agents, five new transition metal complexes of sulfaclozine (SCZ) with Cu(II), Co(II), Ni(II), Zn(II), and Fe(II) were successfully synthesized. The chemical structure ...

Abstract	In the search for novel, metal-based drug complexes that may be of value as anticancer agents, five new transition metal complexes of sulfaclozine (SCZ) with Cu(II), Co(II), Ni(II), Zn(II), and Fe(II) were successfully synthesized. The chemical structure of each complex was characterized using elemental analysis (CHN), IR spectroscopy, UV–Vis spectroscopy, thermogravimetric analysis (TGA), and electronic paramagnetic resonance (EPR) spectroscopy. IR spectra indicated that the donor atoms were one sulfonyl oxygen atom and one pyrazine nitrogen atom, which associated with the metal ions to form a stable hexagonal coordination ring. The metal–ligand stability constant (Kf) revealed that Cu(II) and Ni(II) have good coordination stability among the metal compounds. Theoretical studies using DFT/B3LYP were performed to further validate the proposed structures. The obtained results indicated that Cu(II) has a trigonal bipyramidal geometry, whereas Fe(II), Co(II), and Ni(II) have an octahedral structure, while Zn(II) has a tetrahedral arrangement. The bio-activities of the characterized complexes were evaluated using DNA binding titration and molecular docking. The binding constant values for the metal complexes were promising, with a maximum value for the copper metal ion complex, which was 9 × 105 M-1. Molecular docking simulations were also carried out to evaluate the interaction strength and properties of the synthesized metal complexes with both DNA and selected cancer-relevant proteins. These results were supported by in vitro cytotoxicity assays showing that the Cu(II) and Ni(II) complexes display promising antitumor activity against colon and breast cancer cell lines.
Keywords	electronic paramagnetic resonance analysis ; DFT ; sulfaclozine ; molecular docking ; anticancer ; Chemistry ; QD1-999
Subject code	540
Language	English
Publishing date	2021-06-01T00:00:00Z
Publisher	Frontiers Media S.A.
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Article ; Online: Vegetation assessments under the influence of environmental variables from the Yakhtangay Hill of the Hindu-Himalayan range, North Western Pakistan

Hameed Ullah / Shujaul Mulk Khan / Mariusz jaremko / Sadia Jahangir / Zahid Ullah / Iftikhar Ali / Zeeshan Ahmad / Hussain Badshah

Scientific Reports, Vol 12, Iss 1, Pp 1-

2022 Volume 16

Abstract: Abstract Vegetation structures and dynamics are the result of interactions between abiotic and biotic factors in an ecosystem. The present study was designed to investigate vegetation structure and species diversity along various environmental variables ... ...

Abstract	Abstract Vegetation structures and dynamics are the result of interactions between abiotic and biotic factors in an ecosystem. The present study was designed to investigate vegetation structure and species diversity along various environmental variables in the Yakhtangay Hills of the Hindu-Himalayan Mountain Pakistan, by using multivariate statistical analysis. Quadrat quantitative method was used for the sampling of vegetation. PC-ORD version 5 software was used to classify the vegetation into different plants communities using cluster analysis. The results of regression analysis among various edaphic variables shows that soil organic matter, total dissolved solids, electrical conductivity, CaCO3 and moisture contents shows a significant positive correlation with species abundance, while the soil pH has inverse relationship with plant species abundance. Similarly, species richness increases with increase in soil organic matter, CaCO3 and moisture contents, while decrease with increase in soil pH, total dissolved solids and electrical conductivity (p < 0.05). The vegetation was classified into four major plant communities and their respective indicators were identified using indicator species analysis. Indicator species analysis reflects the indicators of the study area are mostly the indicators to the Himalayan or moist temperate ecosystem. These indicators could be considered for micro-habitat conservation and respective ecosystem management plans not only in the study area but also in other region with similar sort of environmental conditions.
Keywords	Medicine ; R ; Science ; Q
Subject code	580
Language	English
Publishing date	2022-12-01T00:00:00Z
Publisher	Nature Portfolio
Document type	Article ; Online
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