Article
Chemistry, Physical
Andrea Rizzi, Paolo Carloni, Michele Parrinello
Summary: The method presented extends the theory of targeted free energy perturbation to accurately calculate free energy differences and surfaces at a quantum mechanical level from a cheaper reference potential. Accelerated convergence is achieved by increasing the overlap between target and reference distributions. The method is validated through numerical evaluations in different systems, demonstrating its effectiveness in avoiding systematic errors.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Biochemistry & Molecular Biology
Soukayna Baammi, Rachid Daoud, Achraf El Allali
Summary: This study investigates the impact of 30 mutations on the activity and stability of phosphite dehydrogenase (PTDH) using molecular docking, molecular dynamics (MD) simulation, and Quantum Mechanics/Molecular Mechanics (QM/MM). The results reveal the effects of the mutations on the NAD(+) binding site, phosphite oxidation, and structural dynamics of PTDH. The findings provide specific explanations on how mutations affect weak interactions of PTDH.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Engineering, Environmental
Mingna Zheng, Yanwei Li, Weiliang Dong, Shanshan Feng, Qingzhu Zhang, Wenxing Wang
Summary: Four concerted steps are needed to complete the catalytic cycle of PET biotransformation by leaf-branch compost cutinase (LCC), with deacylation identified as the rate-determining step. Unprecedented fluctuations of hydrogen bond length were observed during LCC catalyzed transformation process toward PET, indicating a potential widespread phenomenon in enzymes containing catalytic triads. Possible features influencing the catalytic reaction were identified, establishing correlations between activation energies and key features.
JOURNAL OF HAZARDOUS MATERIALS
(2022)
Article
Chemistry, Physical
Edoardo Cignoni, Lorenzo Cupellini, Benedetta Mennucci
Summary: We propose a machine learning strategy to calculate the excitonic properties of light harvesting complexes. By combining molecular dynamics simulations with ML prediction of the excitonic Hamiltonian, the proposed model can account for geometric fluctuations and electrostatic interactions. The model is trained on chlorophylls but can extrapolate beyond the training set, and its accuracy is demonstrated through simulations of absorption spectra in different environments.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Green & Sustainable Science & Technology
Mingna Zheng, Yanwei Li, Weiliang Dong, Jie Shen, Qingzhu Zhang
Summary: The degradation mechanism of PE oligomer by P450 BM3 variant was explored using molecular dynamics simulations and quantum mechanics/molecular mechanics calculations. It was found that the degradation involves hydrogen abstraction and rebound processes, with hydrogen abstraction being the rate-determining step. The study also revealed regio- and stereoselectivity during the degradation process, and identified key structural parameters that greatly influence PE degradation efficiency. The degradation process of PVC oligomer was also investigated, showing differences in the catalytic energy landscape compared to PE oligomer. Overall, these findings provide an environmentally friendly strategy for the removal of PE and PVC waste.
JOURNAL OF CLEANER PRODUCTION
(2023)
Article
Chemistry, Physical
Beatriz Piniello, Erandi Lira-Navarrete, Hideyuki Takeuchi, Megumi Takeuchi, Robert S. Haltiwanger, Ramon Hurtado-Guerrero, Carme Rovira
Summary: O-glycosylation is essential for life and involves enzymes like POFUT1, which fucosylates specific residues in EGF-LD. POFUT1 lacks a catalytic base in its active site, but uses a mechanism involving proton shuttling through a conserved asparagine residue. Mutations in this residue can abolish enzyme activity, providing insights for developing inhibitors for O-glycosylation disorders.
Article
Biochemistry & Molecular Biology
Zijian Wang, Qingzhu Zhang, Guoqiang Wang, Wenxing Wang, Qiao Wang
Summary: This study systematically investigated the hydrolysis mechanism of methomyl catalyzed by esterase PestE. The results provided atomic-level details of the mechanism and free energy profiles. Serine-initiated nucleophilic attack was identified as the rate-determining step, and the importance of protein-substrate interactions and key active site residues was elucidated.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Physics, Multidisciplinary
Manyi Yang, Tarak Karmakar, Michele Parrinello
Summary: The study focuses on the liquid-liquid phase transition of phosphorus, with the determination of a first-order phase transition and the observation of large fluctuations in the vicinity of the second-order critical point.
PHYSICAL REVIEW LETTERS
(2021)
Article
Chemistry, Physical
Yazdan Maghsoud, Chao Dong, G. Andres Cisneros
Summary: In this study, the inhibition mechanism of Xanthine oxidase (XO) and a new promising drug, topiroxostat (code: FYX-051), was investigated using molecular dynamics (MD) and quantum mechanics/molecular mechanics (QM/MM) calculations. The results showed that topiroxostat acts as a noncovalent and covalent inhibitor, with its hydroxylated metabolites inhibiting XO in a stepwise manner. The study provides insights into the detailed inhibition mechanism of each metabolite, which can be useful for designing more effective drugs targeting XO.
Article
Chemistry, Applied
Pramod Kumar, Vijay Kumar Bhardwaj, Rituraj Purohit
Summary: This study examined the stability of Chrysin (ChR) inside cyclodextrins (CDs) by forming inclusion complexes with three forms of CDs (alpha-, beta-, and gamma-CD). The aim was to find the most suitable CD form to improve the hydro-solubility of ChR. Molecular dynamics simulations were performed on the complexes to study the dynamics of ChR inside the cavity of CDs. The results showed that the gamma-CD1/ChR complex had the highest affinity, making gamma-CD a suitable host molecule for improving the hydro-solubility of ChR.
CARBOHYDRATE POLYMERS
(2023)
Article
Chemistry, Multidisciplinary
Laura Zanetti-Polzi, Patrick Charchar, Irene Yarovsky, Stefano Corni
Summary: Through theoretical investigation, we have revealed the impact of peptide-ligand environment on the pH-responsive fluorescence of gold nanoclusters. Our findings show that subtle changes in the hexapeptide sequence can significantly alter the pH response of the clusters, providing insights into the underlying mechanism.
Article
Chemistry, Physical
Temitope Isaac Adelusi, Abdul-Quddus Kehinde Oyedele, Ojo Emmanuel Monday, Ibrahim Damilare Boyenle, Mukhtar Oluwaseun Idris, Abdeen Tunde Ogunlana, Ashiru Mojeed Ayoola, John Olabode Fatoki, Oladipo Elijah Kolawole, Kehinde Busuyi David, Akintola Adebola Olayemi
Summary: The study investigated the inhibitory potential of fifty dietary polyphenols against the main protease of the SARS-like Coronavirus. Among them, Ellagic acid, Kievitone, and Punicalin showed promising binding affinities, while further analysis suggested punicalin may have adverse effects in clinical trials.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Multidisciplinary
Lian Wu, Zhanfeng Wang, Yixin Cen, Binju Wang, Jiahai Zhou
Summary: This study provides the complex structure of FtmOx1, revealing the interaction between fumitremorginB and the substrate. The results support a CarC-like catalytic mechanism and emphasize the importance of accurate complex structures in the mechanistic study of enzymatic catalysis.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Review
Physics, Multidisciplinary
Yanqiang Han, Imran Ali, Zhilong Wang, Junfei Cai, Sicheng Wu, Jiequn Tang, Lin Zhang, Jiahao Ren, Rui Xiao, Qianqian Lu, Lei Hang, Hongyuan Luo, Jinjin Li
Summary: Quantum mechanics methods, fragment-based QM methods, and machine learning methods play vital roles in calculating and predicting molecular crystals, with each method having its own advantages in efficiency and accuracy. The development of artificial intelligence technology has provided new ways to accelerate QM calculations and predictions.
PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS
(2021)
Article
Biochemistry & Molecular Biology
Ciann-Dong Yang, Shiang-Yi Han
Summary: This article explains the tunneling phenomenon in ammonia molecules from the perspective of trajectory-based quantum dynamics, providing insights into the reasons and mechanisms behind the nitrogen atom tunneling through the potential barrier in ammonia.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Engineering, Environmental
Mingna Zheng, Yanwei Li, Weiliang Dong, Shanshan Feng, Qingzhu Zhang, Wenxing Wang
Summary: Four concerted steps are needed to complete the catalytic cycle of PET biotransformation by leaf-branch compost cutinase (LCC), with deacylation identified as the rate-determining step. Unprecedented fluctuations of hydrogen bond length were observed during LCC catalyzed transformation process toward PET, indicating a potential widespread phenomenon in enzymes containing catalytic triads. Possible features influencing the catalytic reaction were identified, establishing correlations between activation energies and key features.
JOURNAL OF HAZARDOUS MATERIALS
(2022)
Article
Chemistry, Organic
Ledong Zhu, Mark A. Maskeri, Melissa Ramirez, F. Le Bideau, Leon Ghosez, K. N. Houk
Summary: In this study, the thermal (2 + 2) cycloadditions of N-carboalkoxy (R)-2-tert-butyldihydrooxazoles with ketenes were experimentally investigated. The major cycloadducts were found to result from the attack of ketene carbonyl carbon beta to oxygen, contrary to previous results. Computational analysis using density functional theory and wave function theory supported the experimental findings and proposed a model based on charge accumulation in oxazoline to explain the regiochemical differences between Ghosez and Seebach's observations.
JOURNAL OF ORGANIC CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Sujun Chen, Dingkai Su, Chuancheng Jia, Yanwei Li, Xingxing Li, Xuefeng Guo, David A. Leigh, Liang Zhang
Summary: Measurements on single molecules reveal features that are difficult to detect using techniques that probe averaged properties of many molecules. These measurements provide new opportunities to study the structure and dynamics of synthetic molecular machines.
Article
Engineering, Environmental
Xinbo Wang, Cong Yu, Hao Guo, Yongqiang Cheng, Yanwei Li, Daoyuan Zheng, Shanshan Feng, Yanxin Lin
Summary: This study describes a simple and universal method for the rapid and accurate detection of gaseous iodine using a fluorescent film sensor based on luminescent spectroscopy. The material used, PIM-1, has the ability for signal amplification and can be easily processed into desired morphologies. The sensor showed quick response time, high signal-noise ratio, low detection limit, steam tolerability, as well as high reversibility and reusability, making it a practical and efficient tool for iodine detection.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Biochemistry & Molecular Biology
Xinning Liu, Menghan Wu, Chenchen Li, Peng Yu, Shanshan Feng, Yanwei Li, Qingzhu Zhang
Summary: This study systematically investigated the adsorption potential of heavy metals with amino acids using Density Functional Theory method. It revealed the contribution order of amino acid side chains to the binding affinity and the affinity order of heavy metal cations. The significant influence of water environment on the structures and binding energies of the complexes was also confirmed.
Article
Chemistry, Multidisciplinary
Mingna Zheng, Yanwei Li, Weiliang Dong, Weixin Zhang, Shanshan Feng, Qingzhu Zhang, Wenxing Wang
Summary: The exponential growth of polyethylene terephthalate (PET) plastic waste has caused global environmental problems. Enzymatic transformation has emerged as a promising strategy for PET depolymerization and recycling. Researchers systematically explored the catalytic mechanism of five representative enzymes and found that they all follow the same process involving four concerted steps. The study also identified a dynamic hydrogen-bond network that regulates the PET depolymerization process. Additionally, key structural/charge features that significantly impact enzyme efficiency were identified.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING
(2022)
Article
Green & Sustainable Science & Technology
Mingna Zheng, Yanwei Li, Rui Xue, Weiliang Dong, Qingzhu Zhang, Wenxing Wang
Summary: Enzymatic depolymerization is an important method for dealing with PET pollution, but the understanding of depolymerization mechanism of environment-relevant PET waste and the influence of PET size on depolymerization efficiency is still limited. This study used nanosized model substrate to investigate the PET depolymerization process and elucidated the effects of PET size and active site features on activation energy barriers. These findings provide important insights for the development of rational enzyme engineering strategies for environmentally friendly and efficient removal of PET.
JOURNAL OF CLEANER PRODUCTION
(2022)
Article
Green & Sustainable Science & Technology
Mingna Zheng, Yanwei Li, Weiliang Dong, Jie Shen, Qingzhu Zhang
Summary: The degradation mechanism of PE oligomer by P450 BM3 variant was explored using molecular dynamics simulations and quantum mechanics/molecular mechanics calculations. It was found that the degradation involves hydrogen abstraction and rebound processes, with hydrogen abstraction being the rate-determining step. The study also revealed regio- and stereoselectivity during the degradation process, and identified key structural parameters that greatly influence PE degradation efficiency. The degradation process of PVC oligomer was also investigated, showing differences in the catalytic energy landscape compared to PE oligomer. Overall, these findings provide an environmentally friendly strategy for the removal of PE and PVC waste.
JOURNAL OF CLEANER PRODUCTION
(2023)
Article
Green & Sustainable Science & Technology
Yi Chen, Yuntong Dai, Yanwei Li, Zexi Hou, Baoyu Gao, Qinyan Yue, Qian Li
Summary: By using carboxymethyl chitosan hydrogel as a template, CuO nanoparticles wrapped into nitrogen-doped carbon nanocomposites (CuO@NCs) with abundant oxygen vacancies (OVs) were synthesized in one step. The obtained CuO@NCs showed excellent photothermal catalytic properties, achieving efficient activation of molecular oxygen under visible-light irradiation and effectively degrading bisphenol F (BPF) in complex aqueous environments and actual water matrices. Density functional theory (DFT) calculations revealed that the enhanced properties of OVs for molecular oxygen adsorption and the accelerated properties of graphitic N for electron transfer contributed significantly to the molecular oxygen activation and charge separation efficiency, resulting in a large amount of reactive oxygen species (ROS) generation.
JOURNAL OF CLEANER PRODUCTION
(2023)
Article
Environmental Sciences
Zexi Hou, Yanwei Li, Mingna Zheng, Xinning Liu, Qingzhu Zhang, Wenxing Wang
Summary: Recently, the activation mechanism and possible metabolites of heterocyclic PAHs catalyzed by human CYP1A1 have been explored using high level QM/MM calculations. Electrophilic addition was determined as the rate-determining step, followed by possible reactions including epoxidation, NIH shift, and proton shuttle. The main metabolites (hydroxylated carbazoles) were estimated to be more toxic than carbazole.
ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY
(2023)
Article
Engineering, Environmental
Mingna Zheng, Yanwei Li, Weiliang Dong, Qingzhu Zhang, Wenxing Wang
Summary: Biotechnology is a promising solution for addressing the global plastic pollution crisis. Understanding the core enzyme mechanisms in the biotransformation process is crucial for enzyme engineering and industrial-scale applications. This study investigated the enantioselectivity of PET hydrolases and identified key structural features that significantly modulate this selectivity. The findings provide important insights for the rational design of enzymes for the recycling of PET plastic waste.
JOURNAL OF HAZARDOUS MATERIALS
(2023)
Article
Engineering, Environmental
Zitong Yang, Yunkai Sun, Zexi Hou, Haiyan Yu, Mingxue Li, Yanwei Li, Yude Li, Baoyu Gao, Shiping Xu
Summary: In this study, the fluctuation of Cu2+ concentration during the photocatalytic purification of sulfamerazine (SMZ) and Cu2+ combined pollution was reported. The fluctuation was found to be closely related to the degradation process of SMZ, resulting from solution pH drop and formation of Cu-containing intermediates. Furthermore, the presence of SMZ greatly enhanced the deep removal of Cu2+ and the in-situ obtained Cu-decorated TiO2 photocatalyst showed excellent performance in water splitting, nitrogen fixation, and bacterial sterilization. These results confirmed the great potential of photocatalytic technology in purifying antibiotic-heavy metal combined pollution.
JOURNAL OF HAZARDOUS MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Chen Yang, Yanwei Li, Shuyao Zhou, Yilin Guo, Chuancheng Jia, Zhirong Liu, Kendall N. N. Houk, Yonatan Dubi, Xuefeng Guo
Summary: Stereochemistry plays a crucial role in organic synthesis, biological catalysis, and physical processes. Monitoring chirality variations in single molecule systems is challenging but important for understanding the properties induced by the chiral nature of molecules.
Article
Chemistry, Multidisciplinary
Liying Wang, Li Yan, Li Ye, Jinfeng Chen, Yanwei Li, Qingzhu Zhang, Chuanyong Jing
Summary: Microorganisms contribute to the formation of secondary gold deposits through enzymatic reduction of Au(III) to Au(0). In this study, a previously unknown Au reductase, GolR, was identified in the cytoplasm of the bacterium Erwinia sp. IMH. The expression of golR was found to be up-regulated in response to increasing Au(III) concentrations and exposure time. The GolR protein was able to reduce Au(III) to Au nanoparticles in vitro, and molecular dynamic simulations suggested that GolR may selectively bind AuCl2(OH)(2)(-) and facilitate its reduction through proton-coupled electron transfer processes at the Fe-containing active site.
Article
Chemistry, Multidisciplinary
Jinfeng Chen, Gerhard Konig
Summary: The study tested the ability of the CHARMM Drude polarizable force field to reproduce the conformational substates of amino acids, and improved the agreement with quantum-mechanical energy surfaces through reparameterization. The corrected force field showed similar average reorganization energies compared to the AM1 and PM3 semi-empirical methods.
JOURNAL OF COMPUTATIONAL BIOPHYSICS AND CHEMISTRY
(2022)
Article
Environmental Sciences
Toshimi Nakajima, Mao Kuragano, Makoto Yamada, Ryo Sugimoto
Summary: This study compared the contribution of submarine groundwater discharge (SGD) to river nutrient budgets at nearshore and embayment scales, and found that SGD-derived nutrients become more important at larger spatial scales.
SCIENCE OF THE TOTAL ENVIRONMENT
(2024)
Article
Environmental Sciences
Fan Liu, Lei Zhang, Chongyang Zhang, Ziguang Chen, Jingguang Li
Summary: NO2 emissions from wall-mounted gas stoves used for household heating have become a significant source of indoor pollution in Chinese urban areas. The high indoor concentration of NO2 poses potential health risks to residents. It is urgently necessary to establish relevant regulations and implement emission reduction technologies to reduce NO2 emissions from wall-mounted gas stoves.
SCIENCE OF THE TOTAL ENVIRONMENT
(2024)
Letter
Environmental Sciences
Hans Peter H. Arp, Raoul Wolf, Sarah E. Hale, Sivani Baskaran, Juliane Gluege, Martin Scheringer, Xenia Trier, Ian T. Cousins, Harrie Timmer, Roberta Hofman-Caris, Anna Lennquist, Andre D. Bannink, Gerard J. Stroomberg, Rosa M. A. Sjerps, Rosa Montes, Rosario Rodil, Jose Benito Quintana, Daniel Zahn, Herve Gallard, Tobias Mohr, Ivo Schliebner, Michael Neumann
SCIENCE OF THE TOTAL ENVIRONMENT
(2024)
Article
Environmental Sciences
Philomina Onyedikachi Peter, Binessi Edouard Ifon, Francois Nkinahamira, Kayode Hassan Lasisi, Jiangwei Li, Anyi Hu, Chang-Ping Yu
Summary: This study investigates the relationship between dissolved organic matter (DOM) and Rare Earth Elements (REEs) in sediments from Yundang Lagoon, China. The results show four distinct fluorescent components, with protein-like substances being the most prevalent. Additionally, the total fluorescence intensity and LREE concentrations exhibit a synchronized increase from Outer to Inner to Songbai Lake core sediments. The findings demonstrate a strong correlation between DOM content and pollution levels.
SCIENCE OF THE TOTAL ENVIRONMENT
(2024)
Article
Environmental Sciences
Surya Gupta, Pasquale Borrelli, Panos Panagos, Christine Alewell
Summary: The objective of this study is to incorporate soil hydraulic properties into the erodibility factor (K) of USLE-type models. By modifying and improving the existing equations for soil texture and permeability, the study successfully included information on saturated hydraulic conductivity (Ksat) into the calculation of K factor. Using the Random Forest machine learning algorithm, two independent K factor maps with different spatial resolutions were generated. The results show that the decrease in K factor values has a positive impact on the modeling of soil erosion rates.
SCIENCE OF THE TOTAL ENVIRONMENT
(2024)
Article
Environmental Sciences
Jesmin Akter, Wendy J. M. Smith, Yawen Liu, Ilho Kim, Stuart L. Simpson, Phong Thai, Asja Korajkic, Warish Ahmed
Summary: The choice of workflow in wastewater surveillance has a significant impact on SARS-CoV-2 concentrations, while having minimal effects on HF183 and no effect on HAdV 40/41 concentrations. Certain components in the workflow can be interchangeable, but factors such as buffer type, chloroform, and homogenization speed can affect the recovery of viruses and bacteria.
SCIENCE OF THE TOTAL ENVIRONMENT
(2024)
Article
Environmental Sciences
Yu Luo, Xueting Yang, Diwei Wang, Hongmei Xu, Hongai Zhang, Shasha Huang, Qiyuan Wang, Ningning Zhang, Junji Cao, Zhenxing Shen
Summary: Atmospheric PM2.5, which can generate reactive oxygen species (ROS), is associated with cardiorespiratory morbidity and mortality. The study found that both the mass concentration of PM2.5 and the DTT activity were higher during the heating season than during the nonheating season. Combustion sources were the primary contributors to DTT activity during the heating season, while secondary formation dominated during the nonheating season. The study also revealed that biomass burning had the highest inherent oxidation potential among all sources investigated.
SCIENCE OF THE TOTAL ENVIRONMENT
(2024)
Article
Environmental Sciences
Erin L. Murphy, Leah R. Gerber, Chelsea M. Rochman, Beth Polidoro
Summary: Plastic pollution has devastating consequences for marine organisms. This study uses a trait-based framework to develop a vulnerability index for marine mammals, seabirds, and sea turtles in Hawai'i. The index ranks 63 study species based on their vulnerability to macroplastic pollution, providing valuable information for species monitoring and management priorities.
SCIENCE OF THE TOTAL ENVIRONMENT
(2024)
Article
Environmental Sciences
Kenji Maurice, Amelia Bourceret, Sami Youssef, Stephane Boivin, Liam Laurent-Webb, Coraline Damasio, Hassan Boukcim, Marc-Andre Selosse, Marc Ducousso
Summary: Growing pressure from climate change and agricultural land use is destabilizing soil microbial community interactions. Little is known about microbial community resistance and adaptation to disturbances, hindering our understanding of recovery latency and implications for ecosystem functioning. This study found that anthropic disturbance and natural disturbance have different effects on the topology and stability of soil microbial networks.
SCIENCE OF THE TOTAL ENVIRONMENT
(2024)
Article
Environmental Sciences
Yunhao Li, Yali Feng, Haoran Li, Yisong Yao, Chenglong Xu, Jinrong Ju, Ruiyu Ma, Haoyu Wang, Shiwei Jiang
Summary: Deep-sea mining poses a serious threat to marine ecosystems and human health by disturbing sediment and transmitting metal ions through the food chain. This study developed a new regenerative adsorption material, OMN@SA, which effectively removes metal ions. The adsorption mechanism and performance of the material for metal ion fixation were investigated.
SCIENCE OF THE TOTAL ENVIRONMENT
(2024)
Article
Environmental Sciences
Antonio Medici, Margherita Lavorgna, Marina Isidori, Chiara Russo, Elena Orlo, Giovanni Luongo, Giovanni Di Fabio, Armando Zarrelli
Summary: Valsartan, a widely used antihypertensive drug, has been detected in high concentrations in surface waters due to its unchanged excretion and incomplete degradation in wastewater treatment plants. This study investigated the degradation of valsartan and identified 14 degradation byproducts. The acute and chronic toxicity of these byproducts were evaluated in key organisms in the freshwater trophic chain.
SCIENCE OF THE TOTAL ENVIRONMENT
(2024)
Article
Environmental Sciences
Jiang Lin, Lianbao Chi, Qing Yuan, Busu Li, Mingbao Feng
Summary: This study investigated the photodegradation behavior and product formation of two representative pharmaceuticals in simulated estuary water. The study found that the formed transformation products of these pharmaceuticals have potential toxicity on marine organisms, including oxidative stress and damage to cellular components.
SCIENCE OF THE TOTAL ENVIRONMENT
(2024)
Article
Environmental Sciences
Hua Fang, Dongdong Jiang, Ye He, Siyi Wu, Yuehong Li, Ziqi Zhang, Haoting Chen, Zixin Zheng, Yan Sun, Wenxiang Wang
Summary: This study revealed that exposure to lower levels of air pollutants led to decreased pregnancy rates, with PM10, NO2, SO2, and CO emerging as the four most prominent pollutants. Individuals aged 35 and above exhibited heightened susceptibility to pollutants.
SCIENCE OF THE TOTAL ENVIRONMENT
(2024)
Article
Environmental Sciences
Ali Shaan Manzoor Ghumman, Rashid Shamsuddin, Amin Abbasi, Mohaira Ahmad, Yoshiaki Yoshida, Abdul Sami, Hamad Almohamadi
Summary: In this study, inverse vulcanized polysulfides (IVP) were synthesized by reacting molten sulfur with 4-vinyl benzyl chloride, and then functionalized using N-methyl D-glucamine (NMDG). The functionalized IVP showed a high mercury adsorption capacity and a machine learning model was developed to predict the amount of mercury removed. Furthermore, the functionalized IVP can be regenerated and reused, providing a sustainable and cost-effective adsorbent.
SCIENCE OF THE TOTAL ENVIRONMENT
(2024)
Article
Environmental Sciences
Rita Bonfiglio, Renata Sisto, Stefano Casciardi, Valeria Palumbo, Maria Paola Scioli, Erica Giacobbi, Francesca Servadei, Gerry Melino, Alessandro Mauriello, Manuel Scimeca
Summary: This study investigated the presence of aluminum in human colon cancer samples and its potential association with biological processes involved in cancer progression. Aluminum was found in tumor areas of 24% of patients and was associated with epithelial to mesenchymal transition (EMT) and cell death. Additional analyses revealed higher tumor mutational burden and mutations in genes related to EMT and apoptosis in aluminum-positive colon cancers. Understanding the molecular mechanisms of aluminum toxicity may improve strategies for the management of colon cancer patients.
SCIENCE OF THE TOTAL ENVIRONMENT
(2024)
