Article
Chemistry, Physical
Xiaonan Hu, Yang Ye, Wenbo Dong, Yichao Huang, Mingshan Zhu
Summary: The photocatalytic behaviors among ten kinds of organic contaminants and two heterojunction photocatalysts were comparatively investigated. The photocatalysts with abundant oxygen vacancies exhibited stronger absorption capacity towards light and weaker redox ability. A quantitative evaluation of structure-activity relationships among different organic contaminants and two photocatalysts were constructed.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2022)
Article
Engineering, Chemical
Chan-Cheng Chen, Yueh-Chun Guo
Summary: A multiple linear regression (MLR) type QSAR model with eight descriptors was proposed in this study for predicting the minimum ignition energy (MIE) of organic compounds, showing good goodness-of-fit, robustness, and predictive capability. The model has much better performance compared to other MLR-type QSAR models in the literature, and the applicability domain (AD) is explicitly discussed for regulatory applications.
JOURNAL OF LOSS PREVENTION IN THE PROCESS INDUSTRIES
(2021)
Article
Biochemistry & Molecular Biology
Hui Zhao, Yuan Yang, Shuaiqi Wang, Xue Yang, Kaicheng Zhou, Caili Xu, Xuyao Zhang, Jiajun Fan, Dongyue Hou, Xingxiu Li, Hanbo Lin, Ying Tan, Shanshan Wang, Xin-Yi Chu, Dongzhi Zhuoma, Fengying Zhang, Dianwen Ju, Xian Zeng, Yu Zong Chen
Summary: Quantitative activity and species source data of natural products (NPs) are important for drug discovery and medicinal plant research. The NPASS database has been updated to include new data and information.
NUCLEIC ACIDS RESEARCH
(2023)
Review
Plant Sciences
Victor Sadras, Maria Guirao, Aranzazu Moreno, Alberto Fereres
Summary: This article quantitatively reviews the relationships between inter-virus interactions, virus-drought relationships, and their impacts on plants. The study finds that these relationships vary depending on virus species, host plant, timing of infection, plant age, traits, and growing conditions. The findings highlight the importance of resource allocation in plants and emphasize the need for further experimental research to understand these complex relationships.
Review
Chemistry, Medicinal
Gangliang Huang, Shiyu Huang
Summary: Glucan has gained attention in life science research for its various advantages, but there are still two main issues in pharmacodynamics, including a lack of information on its mechanism of action and slow progress in the study of structure-activity relationships.
PHYTOTHERAPY RESEARCH
(2021)
Article
Biology
Wayne Mitchell, Jeffrey D. Tamucci, Emery L. Ng, Shaoyi Liu, Alexander Birk, Hazel H. Szeto, Eric R. May, Andrei T. Alexandrescu, Nathan N. Alder
Summary: Mitochondria play a key role in metabolic homeostasis and their dysfunction is associated with various diseases. This study analyzed the structure-activity relationship of tetrapeptide analogs with different aromatic side chain compositions and sequence registrations. The results showed that these analogs adopt compact reverse turn conformations when bound to membranes and exhibit differences in membrane interactions. The analogs had effects on membrane surface charge and were able to penetrate cells and target mitochondria without strict requirements for side chain composition or sequence register. The analog with tryptophan side chains showed the strongest impact on membrane properties and had the highest efficacy in cell culture studies.
Article
Biochemistry & Molecular Biology
Friederike M. Wunsch, Bernhard Wuensch, Freddy A. Bernal, Thomas J. Schmidt
Summary: Based on the strong and selective in vitro bioactivity of various aminoalkyl-substituted chromene and chromane derivatives against Plasmodium falciparum, a structure-activity relationship study and 3D-QSAR analysis were conducted to create a predictive model for guiding the development of more potent anti-malarial compounds. The model showed good predictive power and robustness, providing insights into molecular interactions and structural features influencing antiplasmodial activity.
Article
Chemistry, Analytical
Xi Liang, Yu Lei, Xin Yang
Summary: In this study, quantitative structure-activity relationships (QSARs) were developed to predict the reaction rate constants between trace organic contaminants and radicals involved in advanced oxidation processes. The developed QSARs show a good predictive performance and can be useful in evaluating the degradation of contaminants during wastewater treatment.
ENVIRONMENTAL SCIENCE-PROCESSES & IMPACTS
(2023)
Article
Geosciences, Multidisciplinary
Peng Lu, Guanru Zhang, John Apps, Chen Zhu
Summary: This article introduces the features and applications of the PHREEQC program, and evaluates and compares its thermodynamic data files. The results show that using different thermodynamic data files can lead to different modeling results, so it is important for users to specify the data file used when reporting modeling results.
EARTH-SCIENCE REVIEWS
(2022)
Review
Biochemistry & Molecular Biology
Arif Budiman, Agus Rusdin, Diah Lia Aulifa
Summary: The aqueous solubility of drugs is crucial for their oral formulations as it affects their absorption and bioavailability. Antioxidant compounds, which are poorly water-soluble, have limited efficacy in preventing disease through oral administration. This study provides an overview and discussion of methods to enhance the solubility and activity of antioxidant compounds. The most popular strategies employed were solid dispersion, co-amorphous, and nanoparticle drug delivery systems, which showed promising results in improving solubility and antioxidant activity.
Article
Chemistry, Multidisciplinary
Mohyeddin Assali, Ramzi Shawahna, Raeda Alhawareen, Haifa Najajreh, Oraib Rabaya, Maryam Faroun, Ahed Zyoud, Hikmat Hilal
Summary: This study aims to develop a new drug delivery system based on the synthesis of amphiphilic structures that are capable of self assembling into nano-micelles, which will improve the water solubility and anti-inflammatory effect of diclofenac.
Article
Chemistry, Medicinal
Tingzhong Tian, Shuya Li, Meng Fang, Dan Zhao, Jianyang Zeng
Summary: Optimizing the activities and properties of lead compounds is crucial in the drug discovery process. An interpretation framework called MolSHAP is proposed for quantitative structure-activity relationship analysis by estimating the contributions of R-groups. MolSHAP regards R-group fragments as the basic units of interpretation, aligning with fragment-based modifications in molecule optimization.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)
Article
Chemistry, Physical
Alex J. Plajer, Charlotte K. Williams
Summary: Heteronuclear complexes exhibit high catalytic activity in ring opening copolymerizations. By studying a series of trinuclear complexes, it was found that certain catalysts show high activity for specific reactions, such as CHO/CO2 ROCOP and CHO/ PA copolymerization, allowing for controlled polyether block formation. These findings can guide future catalyst design and inspire other CO2 utilization processes.
Article
Chemistry, Physical
Sajjad Ansari, Majid Safaei-Farouji, Saeid Atashrouz, Ali Abedi, Abdolhossein Hemmati-Sarapardeh, Ahmad Mohaddespour
Summary: Hydrogen solubility in water is crucial for subsurface storage and this study accurately predicts it using intelligent systems. The findings highlight the best-performing model, the Radial Basis Function (RBF) optimized with the cultural algorithm (CA). Pressure and temperature were identified as the primary factors affecting hydrogen solubility in water.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2022)
Article
Biochemistry & Molecular Biology
Cristian Sandoval, Francisco Torrens, Karina Godoy, Camila Reyes, Jorge Farias
Summary: Leukemia invades the bone marrow and outcompetes healthy hematopoiesis through unknown mechanisms. Protein arginine methyltransferases 1 (PRMT1) are found in both prokaryotes and eukaryotes cells and are linked to various human diseases, including cancer. Targeting PRMT1 with small compounds has significant implications for both functional research and clinical treatment of diseases.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Engineering, Environmental
Joyita Roy, Probir Kumar Ojha, Edoardo Carnesecchi, Anna Lombardo, Kunal Roy, Emilio Benfenati
JOURNAL OF HAZARDOUS MATERIALS
(2020)
Article
Chemistry, Multidisciplinary
E. Carnesecchi, G. Raitano, A. Gamba, E. Benfenati, A. Roncaglioni
SAR AND QSAR IN ENVIRONMENTAL RESEARCH
(2020)
Article
Environmental Sciences
Edoardo Carnesecchi, Andrey A. Toropov, Alla P. Toropova, Nynke Kramer, Claus Svendsen, Jean Lou Dorne, Emilio Benfenati
SCIENCE OF THE TOTAL ENVIRONMENT
(2020)
Article
Environmental Sciences
Sulekha Ghosh, Probir Kumar Ojha, Edoardo Carnesecchi, Anna Lombardo, Kunal Roy, Emilio Benfenati
ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY
(2020)
Article
Engineering, Environmental
Diego Baderna, Domenico Gadaleta, Eleonora Lostaglio, Gianluca Selvestrel, Giuseppa Raitano, Azadi Golbamaki, Anna Lombardo, Emilio Benfenati
JOURNAL OF HAZARDOUS MATERIALS
(2020)
Article
Engineering, Environmental
Pathan Mohsin Khan, Diego Baderna, Anna Lombardo, Kunal Roy, Emilio Benfenati
JOURNAL OF HAZARDOUS MATERIALS
(2020)
Article
Biochemical Research Methods
Andrey A. Toropov, Alla P. Toropova, Marco Marzo, Emilio Benfenati
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2020)
Article
Biochemistry & Molecular Biology
Cosimo Toma, Claudia I. Cappelli, Alberto Manganaro, Anna Lombardo, Juergen Arning, Emilio Benfenati
Summary: This study developed predictive models for acute and chronic toxicities in Raphidocelis subcapitata, Daphnia magna, and fish, with the random forest machine learning approach yielding the best results. The models showed good statistical quality for all endpoints, and are freely available for use as individual models in the VEGA platform and for prioritization in JANUS software.
Article
Biochemistry & Molecular Biology
Alberto Danieli, Erika Colombo, Giuseppa Raitano, Anna Lombardo, Alessandra Roncaglioni, Alberto Manganaro, Alessio Sommovigo, Edoardo Carnesecchi, Jean-Lou C. M. Dorne, Emilio Benfenati
Summary: A thorough assessment of in silico models and their applicability domain is crucial for utilizing new approach methodologies (NAMs) in chemical risk assessment and building users' confidence. The VEGA tool is examined in this study to evaluate the applicability domain of in silico models, demonstrating its efficiency in identifying less accurate predictions for various toxicological endpoints. The tool evaluates chemical structures and related features, providing valuable insights for both regression models and classifiers.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Multidisciplinary
Alla P. Toropova, Andrey A. Toropov, Edoardo Carnesecchi, Emilio Benfenati, Jean Lou Dorne
Article
Food Science & Technology
Simon John More, Anthony Hardy, Vasileios Bampidis, Diane Benford, Susanne Hougaard Bennekou, Claude Bragard, Jos Boesten, Thorhallur Ingi Halldorsson, Antonio F. Hernandez-Jerez, Michael John Jeger, Helle Katrine Knutsen, Konstantinos Panagiotis Koutsoumanis, Hanspeter Naegeli, Hubert Noteborn, Colin Ockleford, Antonia Ricci, Guido Rychen, Josef R. Schlatter, Vittorio Silano, Soren Saxmose Nielsen, Dieter Schrenk, Roland Solecki, Dominique Turck, Maged Younes, Emilio Benfenati, Laurence Castle, Nina Cedergreen, Ryszard Laskowski, Jean Charles Leblanc, Andreas Kortenkamp, Ad Ragas, Leo Posthuma, Claus Svendsen, Emanuela Testai, Bruno Dujardin, George E. N. Kass, Paola Manini, Maryam Zare Jeddi, Jean-Lou C. M. Dorne, Christer Hogstrand
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)