Article
Multidisciplinary Sciences
Jessica M. Lewer, Zachary R. Stickelman, Jessica H. Huang, John F. Peloquin, Jakub Kostal
Summary: This article introduces a tiered computational framework that integrates the kinetics and thermodynamics of indirect photodegradation with predictions of ecotoxicity and performance, for the rational design of pesticides. The method is extensively validated and can be used to screen existing molecules and identify candidates with desirable characteristics.
Article
Toxicology
Hung-Lin Kan, Chun-Wei Tung, Shao-En Chang, Ying-Chi Lin
Summary: Exposure to neurotoxicants has been associated with Parkinson's disease, but the identification of these neurotoxicants relies on animal models due to the clinical variation and slow progression of the disease. In this study, an innovative in silico model was proposed for predicting parkinsonian neurotoxicants. The model showed high specificity in ruling out non-neurotoxic chemicals and successfully predicted several chemicals related to parkinsonian motor deficits, providing a potential tool for prioritizing chemicals for further evaluations on Parkinson's disease potential.
ARCHIVES OF TOXICOLOGY
(2022)
Article
Environmental Sciences
Pietro Cozzini, Francesca Cavaliere, Giulia Spaggiari, Gianluca Morelli, Marco Riani
Summary: According to Eurostat, the production of hazardous chemicals in the EU reached 211 million tonnes in 2019, which has attracted considerable attention from the scientific community. Due to the large number of chemical compounds, it is impossible to identify all possible toxic interactions using traditional in vitro/in vivo tests. Therefore, this study uses computational approaches to screen the interactions of food contact chemicals with the nuclear receptor family, providing a cost and time-effective solution.
Review
Chemistry, Multidisciplinary
Farshad Moradi Kashkooli, M. Soltani, Mohammad Souri, Cameron Meaney, Mohammad Kohandel
Summary: Nanotechnology-based research in targeted drug delivery to solid tumors has made breakthroughs in cancer treatment, but still faces challenges such as inadequate tissue penetration, ineffective tumor distribution, and safety concerns. Mathematical and computational modeling allows for controlled study of these processes and helps to understand biological phenomena and select optimal anticancer treatment strategies.
Article
Biochemistry & Molecular Biology
Angel J. Ruiz-Moreno, Atilio Reyes-Romero, Alexander Domling, Marco A. Velasco-Velazquez
Summary: The study used a computational approach to design new potential CD44 antagonists and identified two compounds that may block CD44, potentially serving as novel anti-cancer therapies. These compounds can be easily synthesized for activity testing and may aid in the development of more potent CD44 antagonists.
Article
Chemistry, Multidisciplinary
Pooja A. Todke, Padma V. Devarajan
Summary: Safer and more effective Amphotericin B (AmB) nanoformulations can be designed by selecting appropriate excipients. Our study demonstrates the feasibility of using in-silico prediction as a practical tool for excipient selection.
JOURNAL OF CONTROLLED RELEASE
(2022)
Article
Environmental Sciences
Xian Liu, Huazhou Zhang, Qiao Xue, Wenxiao Pan, Aiqian Zhang
Summary: This study proposed a novel computational effect prioritization method for environmental chemicals through transcriptomics data exploration, establishing a model that effectively prioritizes potential toxic effects for external chemicals, with high precision and recall for predicting estrogenic effects. The research provides a successful endeavor to profile potential toxic effects for environmental chemicals using both chemical and omics data.
SCIENCE OF THE TOTAL ENVIRONMENT
(2021)
Article
Environmental Sciences
Yuyan Zhong, Jing Ren, Rui Li, Yuxin Xuan, Wu Yao, Qianye Yang, Yin Gan, Shuling Yu, Jintao Yuan
Summary: This study predicted the binding probability of 44 fluorinated biphenyls and their analogues (FBAs) to different nuclear hormone receptors (NHRs) using an endocrine-disrupting activity prediction tool. Molecular similarity and network toxicology analysis were used to enhance the screening process. The results revealed that FBAs have high binding potential for various NHRs, and the degree of receptor overlap was related to the Tanimoto coefficient of FBAs. Network toxicology analysis verified some of the docking screening results and identified important endocrine-disrupting pathways. This study identified potential endocrine-disrupting FBAs and developed a workflow for prioritizing the risk of potential endocrine-disrupting compounds using in silico approaches.
Article
Education & Educational Research
Qiang Li, Ze-xue Liu, Peng Wang, Jing-jing Wang, Tian Luo
Summary: This study evaluates the impact of art programming education on college art students and explores the relationship between computational thinking (CT) and design thinking (DT). The findings show that the art programming course improves students' programming attitude (PA) in terms of both DT and CT and that DT and CT are related to student grades. The study confirms the effectiveness of programming in enhancing students' abilities in DT and CT and highlights the importance of these two types of thinking in the problem-solving process, serving as the foundation for creative design.
EDUCATION AND INFORMATION TECHNOLOGIES
(2023)
Article
Environmental Sciences
Xiaoqing Wang, Li Wang, Fei Li, Yuefa Teng, Chenglong Ji, Huifeng Wu
Summary: Endocrine-disrupting chemicals, such as organophosphorus ester (OPEs) flame retardants, can impact lipid metabolism and induce chronic health issues. Triphenyl phosphate (TPP) in OPEs is particularly concerning for causing lipid metabolism abnormalities by damaging cell membrane structures and activating the G protein-coupled estrogen receptor 1 (GPER) pathway.
Article
Biochemistry & Molecular Biology
Pallavi M. Shanthappa, Renuka Suravajhala, Prashanth Suravajhala, Geetha Kumar, Nidheesh Melethadathil
Summary: This study focuses on identifying new epitopes from databases and constructing a multi-epitope based vaccine against Norovirus. The developed vaccine candidate shows good solubility and stability, providing a potential solution for further experimental investigations.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Biochemistry & Molecular Biology
Aysha Siddiqa, Affifa Tajammal, Ahmad Irfan, Munawar Ali Munawar, Muhammad Azam, Muhammad Asim Raza Basra
Summary: This study synthesized chloro-derivatives of flavonoids and evaluated their pharmacological activities. Compound 1a exhibited good antioxidant potential, while compound 3c showed potential as an Nrf2 activator and radical scavenger. These compounds might be considered for further molecular studies for the treatment of inflammatory diseases.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Review
Biochemistry & Molecular Biology
Soumya Rajpal, Prashant Mishra, Boris Mizaikoff
Summary: The rational design of molecularly imprinted polymers has been facilitated by the use of advanced experimental imprinting strategies and sophisticated computational tools. Computational methods, such as in silico screening and simulation, allow for the exploration and optimization of polymerization components and conditions. However, the full potential of predictive design and high-performance computing in MIP development has yet to be fully explored and utilized. This review focuses on the different steps of the molecular imprinting process and discusses the use of computational methods, including ML/AI, to optimize experimental strategies and accelerate the discovery of innovative molecularly templated materials.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Multidisciplinary
Dongqing Wang, Liqiang Luo, Jing Luo, Sihong Lin, Guangjie Ren
Summary: This paper introduces the integration of computational thinking and designing interdisciplinary activities as a new approach to developing students' computational thinking, and conducts empirical research by building a interdisciplinary activity design model and designing specific activities. The results show that interdisciplinary activity design can more effectively develop students' computational thinking levels.
APPLIED SCIENCES-BASEL
(2022)
Article
Chemistry, Multidisciplinary
Stefano Crespi, Nadja A. Simeth, Mariangela Di Donato, Sandra Doria, Charlotte N. Stindt, Michiel F. Hilbers, Ferdinand L. Kiss, Ryojun Toyoda, Sammo Wesseling, Wybren Jan Buma, Ben L. Feringa, Wiktor Szymanski
Summary: Through computational design, a green-light-addressable T-type photoswitch with negative photochromism was developed. The isomerization behavior of this photoactuator was studied, providing new avenues for the development of novel visible-light-addressable photoactuators based on C=N bonds.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Editorial Material
Engineering, Environmental
Bryan W. Brooks, Julie B. Zimmerman
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2023)
Article
Limnology
Nicole D. Wagner, Felicia S. Osburn, Raegyn B. Taylor, Jeffrey A. Back, C. Kevin Chambliss, Bryan W. Brooks, J. Thad Scott
Summary: This study examined the interaction between nitrogen fixation and nitrogen-rich toxin synthesis in the cyanobacterium Aphanizomenon. The results showed that the biomass accumulation in low nitrogen-phosphorus cultures of Aphanizomenon was not affected, unlike other diazotrophic cyanobacteria. However, the production of cylindrospermopsin, a toxin, was lower in nitrogen-fixing populations compared to non-nitrogen-fixing populations. The findings suggest that different strategies in nitrogen fixation may determine bloom magnitude and toxin production patterns in nature.
LIMNOLOGY AND OCEANOGRAPHY
(2023)
Editorial Material
Engineering, Environmental
Bryan W. Brooks, Julie B. Zimmerman
ENVIRONMENTAL SCIENCE & TECHNOLOGY LETTERS
(2023)
Review
Environmental Sciences
Adam R. Wronski, Bryan W. Brooks
Summary: Despite limited knowledge on aquatic hazards caused by pharmaceuticals in surface waters, this study examines the occurrence and potential environmental risks of antipsychotics in wastewater effluent and surface waters. Using probabilistic environmental exposure distributions (EEDs) and therapeutic hazard values (THVs), the study finds diverse exceedances of THVs for different antipsychotics, with chlorprothixene and flupentixol posing significant risks in surface waters. The study highlights the need for further research on the environmental chemistry and toxicology of understudied antipsychotics.
ENVIRONMENTAL POLLUTION
(2023)
Editorial Material
Engineering, Environmental
James R. Mihelcic, Ricardo O. Barra, Bryan W. Brooks, Miriam L. Diamond, Matthew J. Eckelman, Jacqueline MacDonald Gibson, Sunny Guidotti, Atsuko Ikeda-Araki, Manish Kumar, Ynoussa Maiga, Jennifer McConville, Shelly L. Miller, Valeria Pizarro, Fernando Rosario-Ortiz, Shuxiao Wang, Julie B. Zimmerman
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2023)
Article
Environmental Sciences
Jeffery A. Steevens, Rebecca Dorman, Eric Brunson, James Kunz, Erin L. Pulster, S. Rebekah Burket, Kevin M. Stroski, Jaylen L. Sims, Matt F. Simcik, Bryan W. Brooks
Summary: This study investigates the bioaccumulation of per- and polyfluoroalkyl substances (PFAS) in freshwater mussels and finds that they have relatively low bioaccumulation compared to other aquatic invertebrates and fish.
ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY
(2023)
Article
Environmental Sciences
S. Rebekah Burket, Jaylen L. Sims, Rebecca Dorman, Nile Kemble, Eric Brunson, Jeffery A. Steevens, Bryan W. Brooks
Summary: Bioaccumulation of ionizable pharmaceuticals, specifically antidepressants, in freshwater bivalves has been observed to be higher compared to fish. This is important for biodiversity as a significant number of freshwater bivalve species are already at risk of extinction. Therefore, further research on the bioaccumulation of pharmaceuticals in freshwater bivalves is warranted.
ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY
(2023)
Article
Environmental Sciences
Rosie Rushing, Christopher Schmokel, Bryan W. Brooks, Matt F. Simcik
Summary: When conducting laboratory studies with aquatic organisms, it is crucial to control exposure route and dose. This study found contamination with per- and polyfluoroalkyl substances (PFAS) in both feed and organisms from aquaculture facilities. Further research is needed to determine the extent of PFAS contamination in aquaculture operations.
ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY
(2023)
Article
Food Science & Technology
Diogo N. Cardoso, Ana Rita R. Silva, Rui G. Morgado, Amid Mostafaie, Andreia Pereira, Jose Pinto, Iva G. Lopes, Daniel Murta, Amadeu M. V. M. Soares, Bryan W. Brooks, Susana Loureiro
Summary: Sustainability, circularity, and Zero Waste policies are important concepts for policy development and strategies. Insects can play a crucial role in converting waste into valuable materials and have potential as food products. This study investigated the bioaccumulation kinetics of mercury in two insect species, Tenebrio molitor and Hermetia illucens. The results showed that both insects can regulate mercury effectively and eliminate it quickly after being transferred to clean substrates. These findings provide important information for insect producers regarding product safety and the depuration time required for processing and commercialization.
ACS FOOD SCIENCE & TECHNOLOGY
(2023)
Article
Environmental Sciences
Lea M. Lovin, Kendall R. Scarlett, Abigail N. Henke, Jaylen L. Sims, Bryan W. Brooks
Summary: The study found that zebrafish swim more in larger arenas and that arena size influences their behavioral response to caffeine. Small arenas may restrict fish movement, while larger arenas may more accurately reflect biologically relevant effects.
ENVIRONMENT INTERNATIONAL
(2023)
Review
Environmental Sciences
Alexander R. Cole, Bryan W. Brooks
Summary: With the increase in global population and pharmaceutical usage in urban areas, the release of diverse chemicals and waste into the environment has become a concern. A global scanning assessment was conducted to evaluate the presence of synthetic glucocorticoids in wastewater effluents and freshwater systems. The study found that these pharmaceuticals pose diverse aquatic hazards.
ENVIRONMENTAL POLLUTION
(2023)
Editorial Material
Engineering, Environmental
James M. Ataria, Michelle Murphy, Deborah McGregor, Susan Chiblow, Bradley J. Moggridge, Daniel C. H. Hikuroa, Louis A. Tremblay, Gunilla Oberg, Virginia Baker, Bryan W. Brooks
ENVIRONMENTAL SCIENCE & TECHNOLOGY
(2023)
Article
Environmental Sciences
Bryan W. Brooks, Sanne van den Berg, David A. Dreier, Carlie A. Lalone, Stewart F. Owen, Sandy Raimondo, Xiaowei Zhang
Summary: The translation of environmental science to the practice aims to protect biodiversity and ecosystem services. Developments in precision ecotoxicology, leveraging genetics and informatics, are crucial for understanding and managing the risks of global pollution.
ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Preston Griffin, Jakub Kostal
Summary: The deconstruction of lignocellulose using ionic liquids is a prime example of green chemistry in action. Computational approaches, including quantum mechanics calculations and Monte Carlo simulations, can be used to screen and design safe and selective ILs for this process. These methods ensure mechanistic relevance and safety towards aquatic species.
Article
Environmental Sciences
Joanna Giebultowicz, Katerina Grabicova, Bryan W. Brooks, Roman Grabic
Summary: Metabolomics is a useful approach for characterizing environmental pollution gradients. This study investigated the influence of sampling delay and holding media on contaminants in fish plasma. The results showed rapid changes in the metabolome and exposome of fish plasma, with variations depending on the sample collection time. The study also identified a suitable method for non-lethal, low-volume blood sample collection.
SCIENCE OF THE TOTAL ENVIRONMENT
(2024)
