Article
Toxicology
Liangliang Wang, Junjie Ding, Peichang Shi, Li Fu, Li Pan, Jiahao Tian, Dongsheng Cao, Hui Jiang, Xiaoqin Ding
Summary: This study developed QSAR models for predicting acute oral toxicity in rats and mice, as well as inhibition constants for human acetylcholinesterase, based on bioactivity data of 456 unique OPs. Machine-learning algorithms were used to explore the influences on prediction performance, leading to the construction of consensus QSAR models with good robustness and practical prediction abilities. However, poor correlation was observed between mammalian-level toxicity and molecular-level inhibition constants of OPs, suggesting that toxicokinetic characteristics must also be considered in the evaluation of OP toxicity.
ARCHIVES OF TOXICOLOGY
(2021)
Article
Plant Sciences
Brilliant Nyathi, Jonathan Tatenda Bvunzawabaya, Chido Venissa P. Mudawarima, Emily Manzombe, Kudakwashe Tsotsoro, Major Allen Selemani, Gadzikano Munyuki, Freeborn Rwere
Summary: This study aimed to investigate the ability of bioactive phytochemicals from X. stuhlmannii (Taub.) to scavenge free radicals and inhibit alpha-glucosidases in order to reduce blood sugar. The results showed that the extracts of X. stuhlmannii (Taub.) had the potential to scavenge free radicals and inhibit alpha-glucosidases, suggesting their use as a potential treatment for type 2 diabetes.
JOURNAL OF ETHNOPHARMACOLOGY
(2023)
Article
Plant Sciences
Aminu Shehu Abubakar, Xiaoyu Huang, Ziggiju Mesenbet Birhanie, Gang Gao, Xinkang Feng, Chunming Yu, Ping Chen, Jikang Chen, Kunmei Chen, Xiaofei Wang, Aiguo Zhu
Summary: Apocynum hendersonii is a medicinal plant with potential health benefits due to its rich bioactive components. This study evaluated the reactivity and composition of different solvent extracts of A. hendersonii leaves. The extracts were found to contain important bioactive constituents such as phenols, flavonoids, and polysaccharides. Methanol extract showed the highest flavonoid content and antioxidant capacity, while ethanol extract exhibited the strongest antibacterial activity and inhibition of enzymes. Principal component analysis indicated a positive correlation between constituents, bioactivities, and extracts. These findings suggest that A. hendersonii can be a valuable natural source of antimicrobial and antioxidant compounds with potential applications in pharmaceutical and food industries.
Article
Chemistry, Multidisciplinary
Aravinda Babu, Muthipeedika Nibin Joy, K. Sunil, Ayyiliath Meleveetil Sajith, Sougata Santra, Grigory Zyryanov, Olga A. Konovalova, Ilya I. Butorin, Keesaram Muniraju
Summary: A variety of aryl C-C and C-N bonded tacrine analogues were synthesized using palladium mediated cross-coupling reactions. The synthesized compounds were subjected to in silico docking studies and hepatotoxicity evaluations.
Article
Chemistry, Physical
Mucahit Ozdemir, Duygu Taskin, Deniz Ceyhan, Baybars Koksoy, Turgut Taskin, Mustafa Bulut, Bahattin Yalcin
Summary: This study investigated the inhibitory potential of acetylcholinesterase enzyme (AChE) and antioxidant activity of ten different coumarin derivatives. The results showed that all compounds exhibited inhibitory activity on AChE, with compounds 1, 3, and 2 showing the highest activity. Compound 7 showed strong inhibition of AChE, similar to the standard galantamine. Additionally, compound 7 demonstrated the highest antioxidant activity among all tested compounds. The pharmacokinetic properties of the compounds were also evaluated, suggesting that coumarins, particularly compound 7, may be potential candidates for treating Alzheimer's disease and as future antioxidant agents.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Biochemistry & Molecular Biology
Gokhan Zengin, Nada M. Mostafa, Yasmin M. Abdelkhalek, Omayma A. Eldahshan
Summary: Rhoifolin, a flavonoid compound, was found to have weak antioxidant activities but showed promising enzyme inhibitory effects against BChE and tyrosinase. It also exhibited inhibition on amylase but not on glucosidase. Molecular docking study confirmed the enzyme inhibitory effect of rhoifolin on NADPH oxidase, BChE, and amylase enzymes.
CHEMISTRY & BIODIVERSITY
(2023)
Article
Biochemistry & Molecular Biology
Hatice Kiziltas
Summary: In this study, the biochemical properties of Satureja avromanica, including phenolic content, anticholinergic, antidiabetic, and antioxidant activities, were determined. The extracts of Satureja avromanica were prepared and used for analysis. The extracts showed high inhibition effects against certain enzymes and were found to contain major compounds such as rosmarinic acid, hesperidin, and hispidulin. Molecular docking analysis also suggested the potential roles of certain compounds in enzyme inhibition. Additionally, the extracts exhibited strong cytotoxic effects in cancer cells.
PROCESS BIOCHEMISTRY
(2022)
Article
Chemistry, Physical
Nour-El-Houda Hammoudi, Widad Sobhi, Ayoub Attoui, Tarek Lemaoui, Alessandro Erto, Yacine Benguerba
Summary: This study aims to discover promising active compounds for the treatment of Alzheimer's disease by inhibiting Acetylcholinesterase and Butyrylcholinesterase enzymes, through the establishment of two robust QSAR models. The results show a good prediction capacity of the models, leading to the screening of potential compounds with higher biological activity. Further drug-likeness evaluation and reactivity study suggest that the newly designed candidate drugs have promising potential and should be experimentally investigated for AChE and BuChE enzyme inhibition.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Environmental Sciences
Oumaima Boutoub, Soukaina El-Guendouz, Leticia M. Estevinho, Vanessa B. Paula, Smail Aazza, Lahsen El Ghadraoui, Brigida Rodrigues, Sara Raposo, Jorge Carlier, Maria C. Costa, Maria G. Miguel
Summary: Natural products, including Euphorbia resinifera and Euphorbia officinarum extracts and honeys, were found to have antioxidant properties and enzyme inhibitory activities. Higher metal content in E. officinarum honey may suggest environmental pollution. Extraction parameters influenced the phytochemical content and bioactivities of the extracts, with aqueous extracts generally showing higher in vitro activities compared to honey samples.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2021)
Article
Biochemistry & Molecular Biology
Shahenda Mahgoub, Nashwa Hashad, Sahar Ali, Reham Ibrahim, Ahmed M. Said, Fatma A. Moharram, Mohamed Mady
Summary: Five new compounds were isolated from C. viminalis, showing excellent antioxidant and cytotoxic activities. In silico analysis revealed that these compounds had higher binding affinity to 5-LOX compared to ascorbic acid and quercetin.
Article
Biochemistry & Molecular Biology
Sami G. Almalki, Yaser E. Alqurashi, Wael Alturaiki, Saud Almawash, Amir Khan, Parvej Ahmad, Danish Iqbal
Summary: This study evaluated the therapeutic potential of Khudari fruit pulp against neurological disorders. The aqueous extract of Khudari fruit pulp exhibited significant antioxidant and acetylcholinesterase inhibition potentials. The compound MDIE formed a stable complex with the target protein and showed potential for the treatment of Alzheimer's disease.
Review
Biochemistry & Molecular Biology
Heba A. S. El-Nashar, Mariam I. Gamal El-Din, Lucian Hritcu, Omayma A. Eldahshan
Summary: Tyrosinase is a crucial enzyme in melanin synthesis, while excessive accumulation of melanin or overexpression of tyrosinase can lead to skin disorders. Flavonoids, a diverse natural class of compounds, exhibit antioxidant and tyrosinase inhibitor activities with a variety of mechanistic approaches.
Article
Food Science & Technology
Hua Chen, Yousheng Shi, Lu Wang, Xiaoping Hu, Xue Lin
Summary: This study investigated the changes in phenolics, flavonoids, and their bio-activities of wampee peel and pulp during simulated in vitro digestion. The peel released higher amounts of phenolics and flavonoids compared to the pulp. Phenolics and flavonoids were primarily released during the oral digestion stage for peel, while they were mainly released during the small intestine digestion stage for pulp. Moreover, the soluble substances released from the peel exhibited significantly higher antioxidant activities and inhibitory activity against α-glucosidase compared to those from the pulp.
FOOD RESEARCH INTERNATIONAL
(2023)
Article
Chemistry, Applied
Horlando C. da Silva, Francisco das Chagas L. Pinto, Anderson F. de Sousa, Otilia Deusdenia L. Pessoa, Maria Teresa Salles Trevisan, Gilvandete M. P. Santiago
Summary: Two steroids, two oxepin derivatives, and seven flavonoids were isolated from the stems of Bauhinia pentandra. Compound 5 exhibited the strongest acetylcholinesterase inhibitory activity among the compounds evaluated. All isolated compounds were reported for the first time as constituents of B. pentandra.
NATURAL PRODUCT RESEARCH
(2021)
Article
Infectious Diseases
Mariana Nascimento de Paula, Taisa Dalla Valle Rorig Ribeiro, Raquel Isolani, Daniela Cristina de Medeiros Araujo, Augusto Santos Borges, Gisele Strieder Philippsen, Rita de Cassia Ribeiro Goncalves, Rodrigo Rezende Kitagawa, Flavio Augusto Vicente Seixas, Joao Carlos Palazzo de Mello
Summary: Monteverdia ilicifolia is a Brazilian native plant traditionally used to treat gastric diseases. The plant extract showed inhibitory activity against Helicobacter pylori and possessed antioxidant capacity. The presence of polyphenol compounds in the extract may play an important role in the antioxidant and inhibitory capacities against H. pylori.
Article
Marine & Freshwater Biology
Kabiruddin Khan, Supratik Kar, Kunal Roy
Summary: Fighting COVID-19 with a large number of medications and bioproducts has led to a new challenge of ecotoxicity. Improper disposal of unused drugs can lead to unimaginable ecotoxicity in the long run. Therefore, an initial ecotoxicity assessment of the majorly used pharmaceuticals is urgently needed.
AQUATIC TOXICOLOGY
(2023)
Article
Automation & Control Systems
Vinay Kumar, Achintya Saha, Kunal Roy
Summary: Alzheimer's disease is an age-related neurodegenerative disorder that is the most common cause of dementia in elderly individuals. Despite various computational research efforts, a precise treatment strategy for AD is still far from being found.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS
(2023)
Article
Environmental Sciences
Sulekha Ghosh, Mahesh T. Chhabria, Kunal Roy
Summary: This study develops predictive QSPR models for forecasting the biodegradation half-life of untested petroleum hydrocarbons within the established models' applicability domain. The models use easily computable 2D descriptors to investigate important structural characteristics for biodegradation in different aquatic environments. The models are robust, predictive, and mechanistically interpretable, and the prediction quality is improved using the intelligent consensus predictor tool.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2023)
Article
Chemistry, Medicinal
Arkaprava Banerjee, Agnieszka Gajewicz-Skretna, Kunal Roy
Summary: In this study, a novel quantitative read-across structure-property relationship (q-RASPR) approach was used to model the specific surface area of various perovskites by combining Read-Across (RA) and quantitative structure-property relationship (QSPR). Several machine learning models were developed using different algorithms based on error-based measures and previously selected features. The PLS model was selected as the best predictor for specific surface area, and the new q-RASPR method shows promise for predicting other property endpoints in materials science.
MOLECULAR INFORMATICS
(2023)
Article
Chemistry, Multidisciplinary
R. Paul, J. Roy, K. Roy
Summary: Soil invertebrates are important indicators of soil quality, but there are few in silico models available for assessing the soil toxicity of chemicals. In this study, soil ecotoxicity data for Folsomia candida were collected and analyzed using quantitative structure-activity relationship (QSAR) analysis. The developed models showed that factors such as molecular weight, phosphate groups, electron donor groups, and polyhalogen substitution have a significant impact on soil ecotoxicity. These models can be used for prioritizing the ecotoxicological risk assessment of organic chemicals in soil.
SAR AND QSAR IN ENVIRONMENTAL RESEARCH
(2023)
Article
Chemistry, Multidisciplinary
J. Roy, K. Roy
Summary: Metal oxide nanoparticles (MeOxNPs) can be made safer by understanding the interaction between the immune system and nanoparticles. A nano-quantitative structure-activity relationship (nano-QSAR) model can be used to quickly and conveniently evaluate nanoparticle risk. Researchers developed nano-QSAR models to determine the inflammatory potential of MeOxNPs based on the THP-1 cell line. The results showed that periodic table-based descriptors can be reliable for modeling pro-inflammatory potential, which can be used to design metal oxide nanoparticles with lower toxicity.
SAR AND QSAR IN ENVIRONMENTAL RESEARCH
(2023)
Article
Toxicology
Ankur Kumar, Probir Kumar Ojha, Kunal Roy
Summary: Chronic toxicity is an important endpoint in toxicology that affects human health. This study aimed to develop a quantitative structure-activity relationship (QSAR) model to predict the chronic toxicity of compounds. Important descriptors were selected using stepwise regression and a genetic algorithm. The statistically validated model demonstrated reliability, robustness, and predictive ability. Additionally, factors such as hydrophobicity, electronegativity, lipophilicity, bulkiness, complex chemical structure, bridgehead atoms, and phosphate group were found to play a crucial role in chronic toxicity.
COMPUTATIONAL TOXICOLOGY
(2023)
Article
Nanoscience & Nanotechnology
Joyita Roy, Souvik Pore, Kunal Roy
Summary: This study used nano-QSAR models to predict the cytotoxicity of heavy metals adsorbed on nano-TiO2 to cells. The models were developed using an ensemble learning approach and periodic table descriptors, and achieved good predictive performance.
BEILSTEIN JOURNAL OF NANOTECHNOLOGY
(2023)
Article
Chemistry, Physical
Souvik Pore, Arkaprava Banerjee, Kunal Roy
Summary: Different computational tools are widely used as an alternative to experiments for predicting important industrial property endpoints. Recently, a new modeling technique called read-across structure-property relationship (RASPR) has been developed by merging read-across and quantitative structure-property relationship (QSPR), showing great potential in predictive modeling. In this study, the RASPR method was applied to model the Power Conversion Efficiency (PCE) of different classes of organic dyes used in Dye-Sensitized Solar Cells (DSSCs) for renewable energy generation.
SUSTAINABLE ENERGY & FUELS
(2023)
Article
Chemistry, Medicinal
Arkaprava Banerjee, Kunal Roy
Summary: This study investigates a novel quantitative read-across structure-activity relationship (q-RASAR) approach that uses read-across-derived similarity functions to improve the external prediction quality of conventional QSAR models. The q-RASAR models, developed using the same level of chemical information and incorporating additional descriptors, show enhanced predictivity compared to previous QSAR models.
CHEMICAL RESEARCH IN TOXICOLOGY
(2023)
Article
Nanoscience & Nanotechnology
Arkaprava Banerjee, Supratik Kar, Souvik Pore, Kunal Roy
Summary: The RASAR approach based on read-across structure-activity relationship is able to efficiently predict the cytotoxicity of TiO2-based multi-component nanoparticles and enhance the external prediction quality of QSAR models.
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, Analytical
Mainak Chatterjee, Kunal Roy
Summary: This study developed a predictive model for the toxicity of mixtures of antibiotics and their degradation products using in silico new approach methodologies and machine-learning algorithms. The model showed promising quality and predictability, and could be used for environmental risk assessment and toxicity prediction of antibiotic mixtures. The study highlights the importance of understanding the environmental risks and impacts of antibiotics and their degradation products.
ENVIRONMENTAL SCIENCE-PROCESSES & IMPACTS
(2023)
Article
Materials Science, Multidisciplinary
Shubham Kumar Pandey, Arkaprava Banerjee, Kunal Roy
Summary: The quantitative Read-Across Structure-Property Relationship (q-RASPR) is a novel method that combines similarity-based predictions and statistical modelling-based predictions to predict the detonation heat of nitrogen-containing compounds. The study applied the q-RASPR modeling approach and various ML algorithms, and selected the best model based on external validation metrics. The developed model shows enhanced prediction quality compared to previous models and can be used effectively for the detection of the detonation heat of compounds containing nitrogen.
MATERIALS ADVANCES
(2023)
Review
Chemistry, Multidisciplinary
Joyita Roy, Kunal Roy
Summary: With the rapid growth of nanotechnology, understanding the hazardous effects of metal oxide nanoparticles in the ecosystem is crucial. Quantitative structure-activity relationship (QSAR) models, using molecular descriptors, play a vital role in toxicological research. However, classical QSAR descriptors cannot accurately describe the structural details of metal oxide nanostructures, making modeling complex. This review discusses the use of periodic table-based descriptors in nano-QSAR modeling, their advantages in accurately simulating the toxicity of various nanomaterials, and the potential for developing universal descriptors.
ENVIRONMENTAL SCIENCE-NANO
(2023)
