Article
Environmental Sciences
Manthar Ali Mallah, Li Changxing, Mukhtiar Ali Mallah, Muhammad Naveed, Yang Liu, Sobia Noreen, He Xi, Wei Wang, Feifei Feng, Qiao Zhang
Summary: This study aimed to investigate the association between urinary PAHs and cardiovascular diseases. The results showed a positive correlation between urinary PAHs and the prevalence of coronary heart disease, angina, heart attack, and stroke.
ENVIRONMENTAL RESEARCH
(2022)
Article
Environmental Sciences
Jinnashri Devi, Himadri Mandal, Subhasish Das, Nayanmoni Gogoi, Pronobesh Chattopadhyay, Satya Sundar Bhattacharya
Summary: This research investigates the dynamics of 13 PAH compounds in vermicomposting systems using budget equations. The study finds that vermicomposting has a significantly higher PAH removal efficiency compared to composting with microbial augmentation. Additionally, the 4-6 ring compounds decrease more significantly than the 3-ring PAHs, and Eudrilus eugeniae is as competitive in PAH accumulation as Eisenia fetida.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2023)
Article
Biochemistry & Molecular Biology
Gregoire Salomon, Nathalie Tarrat, J. Christian Schoen, Mathias Rapacioli
Summary: The transformation pathways between low-energy naphthalene isomers were studied by investigating the energy landscape topology. The minima basins of the isomers on the potential energy surface were identified using the threshold algorithm, and the probability flows between them were evaluated. A total of 23 minima were selected based on their energy and probability of occurrence, and the transition probabilities between them were computed for several lid energies. The work provides information about the energy and entropic barriers separating the different basins, as well as the transition regions of the energy landscape.
Article
Engineering, Environmental
Manthar Ali Mallah, Zhu Ying, Mukhtiar Ali, Junwei Guo, Feifei Feng, Wei Wang, Pingping Shang, Qiao Zhang
Summary: This study aims to examine the association between urinary polycyclic aromatic hydrocarbons (PAHs) and liver function parameters among the US population. Data from the National Health and Nutritional Examination Survey (NHANES) 2003-2016 were used, and a total of 2515 participants were included. Logistic regression analysis showed that increased 9-hydroxyfluorene was associated with elevated GGT levels. In conclusion, 9-hydroxyfluorene is associated with elevated GGT levels, and its effect is modified by other PAHs.
ENVIRONMENTAL GEOCHEMISTRY AND HEALTH
(2023)
Article
Environmental Sciences
Alicia Martinez-Varela, Gemma Casas, Naiara Berrojalbiz, Daniel Lundin, Benjamin Pina, Jordi Dachs, Maria Vila-Costa
Summary: This study compared the differences in PAH degradation between coastal Mediterranean and Antarctic waters and found that microbial degradation of PAHs is much more efficient in the Mediterranean than in the Antarctic. Metatranscriptomic analysis showed significant enrichment of PAH degradation genes in the Mediterranean microbiome, while minimal responses were observed in the Antarctic. These findings suggest that factors such as geographic region, microbial community composition, and pre-exposure history play important roles in predicting PAH biodegradation in seawater.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2023)
Article
Engineering, Environmental
Jialu Fan, Xianbo Sun, Yongdi Liu, Dongye Zhao, Xiaodi Hao, Wen Liu, Zhengqing Cai
Summary: The photochemical behavior of naphthalene, a model PAH, was investigated under simulated sunlight irradiation in seawater with different dissolved organic matter (DOM). The results showed that naphthalene could undergo direct photolysis and degradation reactions induced by DOM and reactive oxygen species. The presence of fulvic acid and humic acid in DOM promoted the degradation kinetics of naphthalene. However, high levels of DOM led to reduced degradation rates. The study also identified degradation intermediates and found that some of them were more toxic than the original naphthalene.
PROCESS SAFETY AND ENVIRONMENTAL PROTECTION
(2022)
Article
Thermodynamics
Wenyu Sun, Alaa Hamadi, Fabian E. Cano Ardila, Said Abid, Nabiha Chaumeix, Andrea Comandini
Summary: This study investigates the pyrolysis of three xylene isomers through experimental and kinetic modeling approaches, revealing both similarities and specific features in the reaction rates and product distributions. Different xylenes isomers exhibit varying reactivities and lead to different product pools during pyrolysis, indicating distinct reaction pathways and mechanisms for each isomer. The formation of certain products, such as styrene and anthracene, is found to be unique to specific xylene isomers and is attributed to their individual reaction schemes.
COMBUSTION AND FLAME
(2022)
Article
Engineering, Environmental
Decheng Gu, Xingjia Xiang, Yucheng Wu, Jun Zeng, Xiangui Lin
Summary: The study found that lignin significantly enhanced the biodegradation of polycyclic aromatic hydrocarbons, with significant synergy between fungi and bacteria playing a key role in this process.
JOURNAL OF HAZARDOUS MATERIALS
(2022)
Article
Engineering, Environmental
Panpan Wang, Yunzhe Cao, Huilong Luo, Ting Li, Bin Yang, Huiying Li, Tian Liang, Jingjing Yu, Lina Wang, Fujun Ma, Qingbao Gu, Aizhong Ding, Fasheng Li
Summary: This study examines the direct-fired thermal desorption technology commonly used to treat contaminated soil, with a focus on a site contaminated by polycyclic aromatic hydrocarbons (PAHs). The analysis considers the entire thermal desorption process and evaluates the concentration levels and occurrence characteristics of heavy metals in dust generated during the process. The study also explores possible secondary pollution and environmental impacts. The findings reveal that the dust samples generated during the ex situ direct-fired thermal desorption process have higher amounts of heavy metal accumulation and altered speciation compared to the thermal desorption soil. The study further analyzes the enrichment characteristics and origins of the heavy metals using various microscopic research methods. The results of this study provide a scientific basis for the proper disposal and risk management of dust collected after direct-fired thermal desorption treatment of contaminated soil.
JOURNAL OF HAZARDOUS MATERIALS
(2022)
Article
Microbiology
Wanpeng Wang, Zongze Shao
Summary: This study sheds light on the intracellular sensing and signal transduction pathways associated with PAH degradation in bacteria, revealing key genes and molecular mechanisms involved in the differential regulation of PAH degradation pathways. This newly discovered regulatory network provides insights into the microbial biodegradation of organic matter and could potentially be utilized to improve the design and efficiency of biodegradable bacterial biosensors and biocatalysts in modern green chemistry.
Article
Chemistry, Organic
Komal Mittal, Ashley V. Pham, Amanda G. Davis, Abigail D. Richardson, Clement De Hoe, Ryan T. Dean, Vi Baird, Ashley Ringer McDonald, Derik K. Frantz
Summary: At elevated temperatures, a strained, cyclic meta-quaterphenylene acetylene undergoes an intramolecular cyclization reaction to form benz[e]indeno[1,2,3-hi]acephenanthrylene. This reaction represents a Diels-Alder reaction at the 2-, 1-, 1 '-, and 2 '-positions of a biphenyl derivative, similar to the bay regions of perylene and other periacenes. Kinetics studies reveal that the reaction has a similar energy barrier to a concerted [4 + 2]-cycloaddition.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Environmental Sciences
Filippo Dell'Anno, Leonardo Joaquim van Zyl, Marla Trindade, Emanuela Buschi, Antonio Cannavacciuolo, Milva Pepi, Clementina Sansone, Christophe Brunet, Adrianna Ianora, Donatella de Pascale, Peter N. Golyshin, Antonio Dell'Anno, Eugenio Rastelli
Summary: Petroleum hydrocarbons and heavy metals are widespread contaminants in marine ecosystems, and microbial-based bioremediation shows promise as an effective and sustainable solution. In this study, we enriched the microbiome of heavily polluted sediments and isolated two novel bacterial strains that exhibited high degradation of PAHs and removal of HMs, with the best results observed for naphthalene, pyrene, and lead. The genetic repertoire of these strains may be further utilized for bioremediation of marine environments contaminated with PAHs and HMs.
ENVIRONMENTAL POLLUTION
(2023)
Article
Thermodynamics
Shunsuke Suzuki, Shota Kiuchi, Koichi Kinoshita, Yoshinaka Takeda, Satoshi Sakaida, Mitsuru Konno, Yasuyuki Sakai, Kotaro Tanaka, Mitsuharu Oguma
Summary: 2-methylfuran is a potential biofuel that can be used as an alternative or additive to reduce greenhouse gas emissions from internal combustion engines. This study investigated the fuel-rich oxidation of 2-methylfuran using an atmospheric flow reactor and developed a kinetic model to understand the reaction pathways and chemical species formed during the oxidation. The results showed that ring cleavage and CO/CH3CO removal were the main consumption pathways of 2-methylfuran, leading to the production of C2-C4 species. Resonantly stabilized radicals, particularly the propargyl radical, were found to be the key species responsible for the growth of polycyclic aromatic hydrocarbons (PAHs).
COMBUSTION AND FLAME
(2023)
Article
Environmental Sciences
Li Ma, Lei Yao, Yuhong Li
Summary: Bioremediation experiments using ryegrass to degrade polycyclic aromatic hydrocarbons (PAHs) in urban soil showed that ryegrass can enhance PAH degradation while microbes play a dominant role in this process. Planting ryegrass increased the removal efficiency of PAHs from soil, providing insights for mitigating urban soil pollution safely and effectively.
JOURNAL OF SOILS AND SEDIMENTS
(2022)
Article
Chemistry, Multidisciplinary
Dennis Popp, Sven M. Elbert, Chantal Barwig, Julian Petry, Frank Rominger, Michael Mastalerz
Summary: The palladium-catalyzed cyclotrimerization of ortho-silylaryl triflates is a well-established method for synthesizing polycyclic aromatic hydrocarbons with triphenylene cores. In the reaction of pyrene with o-silylaryl triflates, higher homologues with eight- and ten-membered rings were unexpectedly formed along with the trimer, and a protocol was developed to isolate all members of this series. This novel class of PAHs was thoroughly investigated using various techniques, including X-ray diffraction, UV/Vis and fluorescence spectroscopy, and theoretical calculations. A mechanistic proposal for the formation of all higher cyclooligomers was supported by density functional theory (DFT) calculations.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Biochemistry & Molecular Biology
Omotayo O. Oyedara, Olatomide A. Fadare, Eduardo Franco-Frias, Norma Heredia, Santos Garcia
Summary: This study used computational methods to screen and identify three phytochemicals, naringenin, 5-methoxypsoralen, and licarin A, as potential inhibitors of the multidrug resistance protein AcrB in Salmonella. Molecular dynamics simulation revealed the stability of the protein-ligand complex and conformational changes in the protein upon binding of the phytochemicals. Licarin A showed the highest inhibitory potential based on estimated binding free energy and interactions with critical residues.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Chemistry, Medicinal
Alfredo Juarez-Saldivar, Nuria E. Campillo, Eyra Ortiz-Perez, Alma D. Paz-Gonzalez, Emma Saavedra, Gildardo Rivera
Summary: In this study, three ontology-based approaches were used to compare the proteomes of five species of protozoa, leading to the identification of 12 potential drug targets for the development of new broad-spectrum antiprotozoal drugs.
MEDICINAL CHEMISTRY
(2023)
Article
Integrative & Complementary Medicine
Marvin J. Nunez, Alma D. Paz-Gonzalez, Lenci K. Vazquez-Jimenez, Ulises G. Castillo, Rosa Moo-Puc, Jesus M. Chan-Bacab, Guadalupe Aguilera-Arreola, Lucero Catalan-Gonzalez, Alexis Uriel Quintana-Gomez, Jorge Ismael Castaneda-Sanchez, Julieta Luna-Herrera, Gildardo Rivera
Summary: Parasitic and bacterial diseases in developing countries are a major public health problem, and the current pharmacological treatments are not completely effective. Therefore, the search for new compounds with biological activity is crucial. This study evaluated organic extracts from 37 plant species in El Salvador, and identified several extracts with potential activity against protozoa and bacteria. Additionally, the analysis of secondary metabolites showed a potential correlation with the observed biological activity.
BOLETIN LATINOAMERICANO Y DEL CARIBE DE PLANTAS MEDICINALES Y AROMATICAS
(2023)
Article
Genetics & Heredity
Karina Janett Juarez-Rendon, Manuel Alejandro Castro-Garcia, Diddier Giovanni Prada-Ortega, Gildardo Rivera, Luz Maria Ruiz-Godoy, Virginia Isabel Enriquez-Carcamo, Miguel Angel Reyes-Lopez
Summary: This study identified five unreported gene variants in the HOXC13 and HOXD13 genes and suggested that two of these variants may be a risk factor for the development of cervical cancer.
Article
Infectious Diseases
Jose Vazquez-Villanueva, Karina Vazquez, Ana Veronica Martinez-Vazquez, Alfredo Wong-Gonzalez, Jesus Hernandez-Escareno, Omar Cabrero-Martinez, Wendy Lizeth Cruz-Pulido, Abraham Guerrero, Gildardo Rivera, Virgilio Bocanegra-Garcia
Summary: This study analyzed 336 samples from a bovine slaughterhouse and found that 83.3% of the samples were positive for E. coli infection. The study revealed that these E. coli isolates exhibited resistance to multiple antibiotics and carried various virulence factors and resistance genes. Therefore, E. coli poses a threat to public health.
Review
Chemistry, Medicinal
Timoteo Delgado-Maldonado, Antonio Moreno-Herrera, Gerard Pujadas, Lenci K. Vazquez-Jimenez, Alonzo Gonzalez-Gonzalez, Gildardo Rivera
Summary: New antiviral therapeutics are essential in combating emerging and re-emerging viral diseases like dengue and Zika. Non-structural protein with methyltransferase activity is a promising target for drug development due to its critical role in virus replication. Various drug strategies have identified potential methyltransferase inhibitors that can bind to the active site. This review analyzes different types of inhibitors and discusses the potential for developing effective antiviral drugs against dengue and Zika.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Luca De Angelis, Graham C. Haug, Gildardo Rivera, Soumen Biswas, Ammar Al-Sayyed, Hadi Arman, Oleg Larionov, Michael P. Doyle
Summary: One important reaction of 1,2,3-triazines is the inverse electron demand Diels-Alder (IEDDA) cycloaddition with a dienophile, which proceeds through nucleophilic addition to the triazine followed by N-2 loss and cyclization. Previous studies have not provided a comprehensive understanding of the site of nucleophilic addition on the triazine. This study investigated the C-, N-, H-, O-, and S-nucleophilic additions on 1,2,3-triazine and 1,2,3-triazine-1-oxide frameworks and revealed the differentiation of addition at the 4- and 6-positions. Computational studies further examined the factors influencing the outcomes of these reactions.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Organic
Soumen Biswas, Luca De Angelis, Gildardo Rivera, Hadi Arman, Michael P. Doyle
Summary: 1,2,3-Triazine 1-oxides are highly effective substrates for inverse electron demand Diels-Alder reactions. These stable heterocyclic compounds, formed from vinyldiazoacetates via reaction with tert-butyl nitrite, undergo clean nucleophilic addition reactions with amidines to form pyrimidines, with beta-ketocarbonyl compounds and related nitrile derivatives to form polysubstituted pyridines, and with 3/5-aminopyrazoles to form pyrazolo[1,5-a]pyrimidines, in high yields. These reactions, catalyzed by bases, are rapid at room temperature and allow for a range of structural modifications.
Article
Chemistry, Medicinal
Alonzo Gonzalez-Gonzalez, Citlali Vazquez, Rusely Encalada, Emma Saavedra, Lenci K. K. Vazquez-Jimenez, Eyra Ortiz-Perez, Maria Laura Bolognesi, Gildardo Rivera
Summary: Phenothiazine derivatives have the potential to inhibit trypanothione reductase, an important antioxidant enzyme. A virtual screening of these derivatives identified compounds with higher affinity to the enzyme than the natural ligand trypanothione disulfide. Two compounds, ZINC1033681 and ZINC10213096, showed significant inhibition of parasite growth and acted as mixed-type inhibitors of recombinant TR. This study provides further insights into the potential of phenothiazine derivatives as TR inhibitors.
MOLECULAR INFORMATICS
(2023)
Review
Environmental Sciences
Alejandra Aguilar-Salazar, Ana Veronica Martinez-Vazquez, Guadalupe Aguilera-Arreola, Erick de Jesus de Luna-Santillana, Maria Antonia Cruz-Hernandez, Cesar Marcial Escobedo-Bonilla, Edgar Lara-Ramirez, Mario Sanchez-Sanchez, Abraham Guerrero, Gildardo Rivera, Virgilio Bocanegra-Garcia
Summary: This review aims to provide a comprehensive overview of the current dissemination and characterization of ESKAPE bacteria in surface water and wastewater sources, which display widespread antimicrobial resistance and have significant clinical implications globally.
Review
Chemistry, Medicinal
Carlos Gaona-Lopez, Ana Veronica Martinez-Vazquez, Juan Carlos Villalobos-Rocha, Karina Janett Juarez-Rendon, Gildardo Rivera
Summary: This article mainly discusses the issue of diarrhea caused by Giardia lamblia and points out its harm to children and adults worldwide. Although giardiasis is considered a major disease in low-income and developing countries, current migratory flows have caused an increase in giardiasis cases in high-income countries. This article focuses on the nucleolus of G. lamblia, discusses possible therapeutic targets, and describes some drugs under research that could be effective against this parasite.
Article
Infectious Diseases
Jessica L. Ortega-Balleza, Abraham Guerrero, Graciela Castro-Escarpulli, Ana Veronica Martinez-Vazquez, Maria Antonia Cruz-Hernandez, Erick de Jesus de Luna-Santillana, Erika Acosta-Cruz, Iram Pablo Rodriguez-Sanchez, Gildardo Rivera, Virgilio Bocanegra-Garcia
Summary: The global spread of antimicrobial resistance genes (ARGs) is a significant public health concern, driven primarily by the transfer of mobile genetic elements (MGEs). This study evaluated the whole genome of multidrug-resistant E. coli strains isolated from various sources, and identified numerous ARGs, plasmid replicons, and intact prophages. The findings highlight the high pathogenic potential of these E. coli strains and emphasize the need for monitoring.
TROPICAL MEDICINE AND INFECTIOUS DISEASE
(2023)
Review
Biochemistry & Molecular Biology
Shaila A. Shetu, Nneoma James, Gildardo Rivera, Debasish Bandyopadhyay
Summary: Pancreatic enzymes and hormones like insulin and glucagon are crucial for digestion and blood sugar regulation. However, pancreatic cancer, which often has no early detection method, is highly lethal due to the malfunctioning of the pancreas. The article explores various small molecule inhibitors that can effectively target and inhibit the proteins responsible for pancreatic cancer, shedding light on potential treatments for this dreadful disease.
CURRENT ISSUES IN MOLECULAR BIOLOGY
(2023)
Article
Chemistry, Medicinal
Ana Karen Estrada, Domingo Mendez-Alvarez, Alfredo Juarez-Saldivar, Edgar E. Lara-Ramirez, Ana Veronica Martinez-Vazquez, Juan Carlos Villalobos-Rocha, Isidro Palos, Eyra Ortiz-Perez, Gildardo Rivera
Summary: In this study, a ligand-based virtual screening method was used to identify 15 potential SGLT2 inhibitors from various databases. Molecular dynamics simulation analysis showed that spiroketal derivatives exhibited good stability.
MEDICINAL CHEMISTRY
(2023)