Article
Medicine, Legal
Cathy C. Lester, Gang Yan
Summary: Matched molecular pair analysis (MMPA) offers a systematic method for identifying chemical substitutions to cover the safety of a target chemical. The analysis revealed that only five categories of substitutions per chemical class were necessary to link all molecular pairs, outlining a strategy for searching potential analogs. This approach provides interpretable structural comparisons sensitive to small differences in local structure, in contrast to quantitative similarity measures showing little correlation with analog suitability.
REGULATORY TOXICOLOGY AND PHARMACOLOGY
(2021)
Article
Biochemistry & Molecular Biology
Ana Yisel Caballero Alfonso, Chayawan Chayawan, Domenico Gadaleta, Alessandra Roncaglioni, Emilio Benfenati
Summary: The reduction and replacement of in vivo tests have become crucial in terms of resources and animal benefits. The read-across approach reduces the number of substances to be tested, exploiting existing experimental data to predict the properties of untested substances. In this paper, a workflow is introduced to support analogue identification for read-across. The workflow combines multiple similarity metrics to improve the predictions of toxicity.
Article
Automation & Control Systems
Arkaprava Banerjee, Mainak Chatterjee, Priyanka De, Kunal Roy
Summary: In this study, a similarity-based read-across algorithm for predicting toxicity of untested compounds was developed. The results indicated that weighted standard deviation of predicted response values is the most deterministic feature for reliability of predictions. These reliability measures provide greater confidence in the quality of quantitative predictions from the chemical read-across tool for new query compounds.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
(2022)
Article
Chemistry, Medicinal
Tarapong Srisongkram
Summary: A stacked ensemble quantitative read-across structure-activity relationship algorithm was developed for predicting skin irritation toxicity, and its reliability and accuracy were validated using validation and test datasets.
CHEMICAL RESEARCH IN TOXICOLOGY
(2023)
Article
Toxicology
Ana Y. Caballero Alfonso, Liadys Mora Lagares, Marjana Novic, Emilio Benfenati, Anil Kumar, Chayawan
Summary: The identification of structural alerts in azole-based chemicals for predicting aromatase activity is important for toxicological assessment and safe drug design.
TOXICOLOGY IN VITRO
(2022)
Article
Chemistry, Medicinal
Atsushi Yoshimori, Juergen Bajorath
Summary: Lead optimization involves the generation of analogue series with sustainable SAR progression. During multi-property optimization, if roadblocks occur, it is desirable to replace an analogue series with another one that has a different core structure but similar SAR characteristics for a given target. It is also found that SAR transfer events across different targets are more common than expected.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Gagan Preet, Ahlam Haj Hasan, Piteesha Ramlagan, Shameem Fawdar, Fabien Boulle, Marcel Jaspars
Summary: An anti-neurodegeneration activity study was conducted on 80 flavonoid compounds, and key structures with neuroprotective, antioxidant, and anti-inflammatory activities were identified. Furthermore, a molecular docking study revealed the binding strength between three active compounds and 21 similar structures.
Review
Chemistry, Medicinal
Santosh Kumar Verma, Rameshwari Verma, Shekhar Verma, Yogesh Vaishnav, S. P. Tiwari, K. P. Rakesh
Summary: This review summarizes the current innovations of oxadiazole-based derivatives with potential antituberculosis activity, discussing their role as bioisosteric substitutions and interactions with anti-TB targets.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
(2021)
Review
Oncology
Joviana Farhat, Lara Alzyoud, Mohammad Alwahsh, Basem Al-Omari
Summary: This review highlights the contribution of benzofuran derivatives as anticancer agents and analyzes the impact of chemical structure on their activity. Benzofuran derivatives have potential advantages in cancer treatment and also show pharmacological activities in other diseases.
Review
Chemistry, Medicinal
Santosh Kumar Verma, Rameshwari Verma, Kothanahally S. Sharath Kumar, Laxmi Banjare, Afzal B. Shaik, Richie R. Bhandare, Kadalipura P. Rakesh, Kanchugarakoppal S. Rangappa
Summary: MRSA is becoming a major concern due to its rapid resistance development, prompting the need for novel antibiotics. The oxadiazole moiety serves as an interesting and adaptable molecular structure with potential for research and development as antibacterial agents. Studies on oxadiazole-containing derivatives as potent antibacterial agents against multidrug-resistant MRSA strains and exploring structure-activity relationships have been conducted, providing valuable insights for future drug development.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
(2021)
Article
Chemistry, Medicinal
Yu Zhao, Chin-Ho Chen, Susan L. Morris-Natschke, Kuo-Hsiung Lee
Summary: By modifying betulinic acid, bevirimat was developed as the first-in-class HIV maturation inhibitor, and further modifications led to the synthesis of compounds with improved activity against wild-type and resistant HIV-1 strains. These derivatives offer expanded structural diversity and chemical space, potentially enhancing antiviral activity and addressing the growing resistance crisis.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
(2021)
Article
Marine & Freshwater Biology
Shilpayan Ghosh, Mainak Chatterjee, Kunal Roy
Summary: We have developed quantitative toxicity prediction models for organic pesticides of agricultural importance using a novel quantitative Read-across structure-activity relationship approach. The models were validated using experimental data of different fish species and were found to have good fit, robustness, and external predictivity. The qRASAR approach shows potential as an effective alternative method for aquatic toxicity prediction and ecotoxicity potential identification.
AQUATIC TOXICOLOGY
(2023)
Article
Chemistry, Applied
Christian Schmid, Anne Brockhoff, Yaron Ben Shoshan-Galeczki, Maximilian Kranz, Timo D. Stark, Rukiye Erkaya, Wolfgang Meyerhof, Masha Y. Niv, Corinna Dawid, Thomas Hofmann
Summary: This study used a sensomics approach to investigate the molecular features contributing to the bitter, sweet, and licorice sensations of licorice roots, identifying 28 key phytochemicals with distinct structural features that affect taste perception and sweet receptor stimulation.
Article
Agriculture, Multidisciplinary
Xiaofeng Cao, Mingxia Wang, Zhong Li, Xiaoyong Xu
Summary: Plant-parasitic nematodes pose a major threat to modern agriculture and chemical nematicides are still needed to manage them. In this study, aurone analogues were synthesized and evaluated for their nematicidal activity against Meloidogyne incognita. Compound 6 and its derivatives showed impressive nematicidal activity, with compound 32 having the best activity. Compound 32 also exhibited excellent inhibition on egg hatching and moderate inhibition on the motility of Caenorhabditis elegans.
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
(2023)
Review
Biochemistry & Molecular Biology
Dikdik Kurnia, Dwipa Ajiati, Leny Heliawati, Dadan Sumiarsa
Summary: Allium genus is widely consumed and used in traditional medicine in many countries, with cultivated and wild species containing secondary metabolites and various bioactivities. Research has shown the antioxidant, antibacterial, and other properties of Allium species, making them valuable in medicine and nutrition.
Letter
Rheumatology
Martin Sebastian Winkler, Peter Korsten, Claudia Binder, Bjoern Tampe
ANNALS OF THE RHEUMATIC DISEASES
(2023)
Article
Pharmacology & Pharmacy
Jose L. R. Martins, Dayane M. Silva, Emerson H. Gomes, Samuel A. Fava, Murilo F. Carvalho, Isaac Y. L. Macedo, Eric S. Gil, Paulo C. Ghedini, Fabio F. Rocha, Osmar N. Silva, James O. Fajemiroye, Emerith M. H. Pinto, Elson A. Costa
Summary: This study demonstrates the gastroprotective activity of linoleic acid (LA) in different types of gastric mucosal damage. The observed gastroprotection may occur through an increase in mucosal defensive factors.
CURRENT PHARMACEUTICAL DESIGN
(2022)
Article
Environmental Sciences
Paula Yumi Takeda, Jackeline Tatiane Gotardo, Simone Damasceno Gomes
Summary: This study evaluated the performance of anaerobic co-digestion of landfill leachate and crude glycerol, and found that the association of these substrates led to high organic matter removal efficiency and specific biogas production. Optimization through Central Composite Rotational Design and the modified Gompertz model improved the digestion conditions and significantly increased specific biogas production.
ENVIRONMENTAL TECHNOLOGY
(2022)
Article
Oncology
Yi Liao, Senmao Li, Hao Chen, Chunyu Chen, Jintuan Huang, Feng Lin, Jianping Wang, Zuli Yang
Summary: A risk prediction system combining FIT and risk factors was developed to improve the sensitivity of colonoscopy screening. The system effectively stratified participants into high risk and low risk groups, with better predictive ability for colorectal neoplasia compared to using FIT alone.
EUROPEAN JOURNAL OF CANCER PREVENTION
(2023)
Article
Oncology
Luca Giraldi, Jovana Stojanovic, Dario Arzani, Roberto Persiani, Jinfu Hu, Kenneth C. Johnson, Zuo-Feng Zhang, Monica Ferraroni, Domenico Palli, Guo-Pei Yu, Carlo La Vecchia, Claudio Pelucchi, Nuno Lunet, Ana Ferro, Reza Malekzadeh, Joshua Muscat, David Zaridze, Dmitry Maximovich, Nuria Aragones, Vicente Martin, Jesus Vioque, Eva M. Navarrete-Munoz, Mohammadreza Pakseresht, Eva Negri, Matteo Rota, Farhad Pourfarzi, Lina Mu, Robert C. Kurtz, Areti Lagiou, Pagona Lagiou, Roberta Pastorino, Stefania Boccia
Summary: This study aimed to examine the association between height and risk of gastric cancer. Through a large pooled analysis of case-control studies, the study found no significant association between adult height and gastric cancer.
EUROPEAN JOURNAL OF CANCER PREVENTION
(2023)
Article
Oncology
Maria A. Karalexi, Marina Servitzoglou, Vassilios Papadakis, Denis Kachanov, Maja Cesen Mazic, Margaret Baka, Maria Moschovi, Maria Kourti, Sofia Polychronopoulou, Eftichia Stiakaki, Emmanuel Hatzipantelis, Helen Dana, Kalliopi Stefanaki, Astero Malama, Marios S. Themistocleous, Katerina Strantzia, Tatyana Shamanskaya, Panagiota Bouka, Paraskevi Panagopoulou, Maria Kantzanou, Evangelia Ntzani, Nick Dessypris, Eleni Th. Petridou
Summary: The prognosis of children with neuroblastoma varies depending on the stage and biology of the tumor, and early-stage neuroblastoma has a better prognosis. Treatment with anti-GD2 antibody can improve the prognosis of high-risk patients.
EUROPEAN JOURNAL OF CANCER PREVENTION
(2023)
Article
Emergency Medicine
Sasa Milenkovic, Milan Mitkovic, Milorad Mitkovic
Summary: Traumatic hip dislocation, particularly in combination with acetabular fracture, can lead to avascular necrosis of the femoral head. This study retrospectively analyzed patients with traumatic hip dislocations and posterior fracture-dislocation of the acetabulum, identifying the risk factors for avascular necrosis. The findings highlight the importance of emergency hip reduction, anatomical reduction of the acetabular fracture, and early stable osteosynthesis in preventing avascular necrosis. The main factor affecting avascular necrosis development is delayed hip reduction.
EUROPEAN JOURNAL OF TRAUMA AND EMERGENCY SURGERY
(2022)
Article
Emergency Medicine
Asami Okada, Yohei Okada, Hiromichi Narumiya, Wataru Ishii, Tetsuhisa Kitamura, Ryoji Iiduka
Summary: This study found an association between hypothermia and hyperthermia at hospital arrival and increased in-hospital mortality in adult trauma patients.
EUROPEAN JOURNAL OF TRAUMA AND EMERGENCY SURGERY
(2022)
Article
Biochemistry & Molecular Biology
Hassan Rasouli, Seyed Mohammad Bagher Hosseini Ghazvini, Reza Yarani, Ali Altintas, Saber Ghafari Nikoo Jooneghani, Teodorico C. Ramalho
Summary: Alzheimer's disease is a major neurodegenerative disorder, and natural metabolites, such as alkaloids and flavonoids, have shown potential in preventing and improving its complications. However, the lack of data on the molecular mode of action and the ability to cross the blood-brain barrier limits the application of these compounds in AD therapy. This study used docking and quantum studies to determine the binding mode of flavonoids with protein kinases involved in AD pathogenesis, and found that quantum chemical descriptors can help correct virtual docking results and identify promising backbones for further development.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Biochemistry & Molecular Biology
Shubhangi Kandwal, Darren Fayne
Summary: The COVID-19 pandemic has had a negative impact on global human life, causing economic crises and health emergencies. In this study, computational drug design technologies were used to repurpose existing drugs as inhibitors of SARS-CoV-2 viral proteins. The results may help accelerate drug development against COVID-19 and have significant implications.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Public, Environmental & Occupational Health
Keith H. J. Peterson, Erin Joy Cavin Muckey
Summary: The article describes how a hospital dealt with the COVID-19 pandemic surge, setting up outdoor triage tents to treat and admit a large number of patients. It summarizes the best practices learned during the pandemic.
DISASTER MEDICINE AND PUBLIC HEALTH PREPAREDNESS
(2022)
Article
Public, Environmental & Occupational Health
Li-Chien Chien, Christian K. Bey, Kristi L. Koenig
Summary: The authors discuss how Taiwan achieved control of COVID-19 without economic shutdown by implementing established public health principles and non-pharmaceutical interventions. Taiwan's success in creating quasi population immunity and preventing local transmission serves as a model for optimal public health management of COVID-19 and future emerging infectious diseases.
DISASTER MEDICINE AND PUBLIC HEALTH PREPAREDNESS
(2022)
Review
Clinical Neurology
Christoph Eckhard Heyde, Ulrich Josef Albert Spiegl, Anna Voelker, Nicolas von der Hoeh, Jeanette Henkelmann
Summary: The prevalence of nonspecific pyogenic spondylodiskitis has increased, causing high morbidity and mortality. The diagnosis is often delayed due to nonspecific clinical manifestations at the early stage. CT can assess the bony condition, while MRI is still the gold standard for diagnosis.
JOURNAL OF NEUROLOGICAL SURGERY PART A-CENTRAL EUROPEAN NEUROSURGERY
(2023)
Article
Criminology & Penology
Tatiana Henriques Leite, Claudia Leite de Moraes, Michael Eduardo Reichenheim, Suely Deslandes, Rosana Salles-costa
Summary: This study examines the impact of income transfer programs on intimate partner violence (IPV) against women in Brazil. The findings suggest that programs like the Brazilian Conditional Cash Transfer Program can serve as protective factors against psychological and physical IPV, particularly for families above the poverty line. However, it is important to consider potential conflicts and violence that may arise in extreme poverty groups.
JOURNAL OF INTERPERSONAL VIOLENCE
(2022)
Article
Ergonomics
Elpidio Maria Garzillo, Maria Grazia Lourdes Monaco, Antonio Spacone, Enrica Inglese, Monica Lamberti, Domenico Pompei
Summary: This study evaluates the response capacity of some Italian companies to the emergency regarding the health and safety of workers. The study found that Italian companies have shown a good response to the regulatory restrictions resulting from the SARS-CoV-2 emergency, especially large enterprises and the banking sector.
INTERNATIONAL JOURNAL OF OCCUPATIONAL SAFETY AND ERGONOMICS
(2022)
Article
Medicine, Legal
Fiona Sewell, Ian Ragan, Graham Horgan, David Andrew, Thomas Holmes, Irene Manou, Boris P. Mueller, Tim Rowan, Barbara G. Schmitt, Marco Corvaro
Summary: There are currently three test guidelines for acute oral toxicity studies, but the subjectivity of one guideline may be hindering its wider use. In order to address this, the NC3Rs and EPAA collaborated to analyze historical data and provide recommendations on the recognition of 'evident toxicity'.
REGULATORY TOXICOLOGY AND PHARMACOLOGY
(2024)
Article
Medicine, Legal
Michael DeVito, Bas Bokkers, Majorie B. M. van Duursen, Karin van Ede, Mark Feeley, Elsa Antunes Fernandes Gaspar, Laurie Haws, Sean Kennedy, Richard E. Peterson, Ron Hoogenboom, Keiko Nohara, Kim Petersen, Cynthia Rider, Martin Rose, Stephen Safe, Dieter Schrenk, Matthew W. Wheeler, Daniele S. Wikoff, Bin Zhao, Martin van den Berg
Summary: In October 2022, the World Health Organization reevaluated the toxic equivalency factors (TEFs) for chlorinated dioxin-like compounds in a panel convened in Lisbon. This effort utilized an updated database, Bayesian dose response modeling, and meta-analysis to derive Best-Estimate TEFs. Applying these new TEFs may result in lower total toxic equivalents for dioxin-like chemicals.
REGULATORY TOXICOLOGY AND PHARMACOLOGY
(2024)