Article
Biochemistry & Molecular Biology
Barbara Gieroba, Grzegorz Kalisz, Anna Sroka-Bartnicka, Anita Plazinska, Wojciech Plazinski, Malgorzata Starek, Monika Dabrowska
Summary: The study found that cefuroxime axetil forms inclusion complexes with various cyclodextrins, each with slightly different interaction properties. Through Raman spectroscopy and molecular dynamics simulation, the molecular details of these complexes were successfully predicted.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Chemistry, Physical
Joanna Zandarek, Aneta Archa, Monika Maciag, Anita Plazinska, Pawel Zmudzki, Robert Skibi, Malgorzata Starek, Monika Dabrowska
Summary: A number of drugs released into the environment can pose as potentially hazardous pollutants, however, their fate and impact in the environment are not well understood. In this study, both in vitro and in vivo experiments were conducted to assess the ecotoxicity of cephalosporin and its photoproducts. The results demonstrated that the mixture of the photoproducts showed greater toxicity compared to the substrate, indicating the presence of new compounds with significant toxicity in the aquatic environment.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2023)
Review
Infectious Diseases
Richard C. Wilson, Paul Arkell, Alaa Riezk, Mark Gilchrist, Graham Wheeler, William Hope, Alison H. Holmes, Timothy M. Rawson
Summary: The study explores the pharmacokinetic and clinical outcomes of adding probenecid to oral beta-lactams. The results show that this treatment is associated with improved outcomes in patients with gonococcal disease. Pharmacokinetic data suggest that probenecid-boosted oral beta-lactam therapy may have a broader application.
JOURNAL OF ANTIMICROBIAL CHEMOTHERAPY
(2022)
Article
Spectroscopy
Marco Mellado, Rafaela Sariego-Kluge, Franco Valdes-Navarro, Cesar Gonzalez, Rodrigo Sanchez-Gonzalez, Nancy Pizarro, Joan Villena, Carlos Jara-Gutierrez, Claudio Cordova, Manuel A. Bravo, Luis F. Aguilar
Summary: In this study, 11 new fluorescent pigments were synthesized and their photophysical properties were analyzed. It was found that the chemical structure of the compounds plays a crucial role in determining their properties. The compounds were also applied as fluorescent pigments in living cell imaging, with compound 12a showing potential as an alternative.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Energy & Fuels
Runzhao Li, Jose Martin Herreros, Athanasios Tsolakis, Wenzhao Yang
Summary: The study introduces a successful ML-QSPR method for predicting fuel properties, achieving high predictive accuracy across 15 properties and establishing a large fuel property database for model training. The method utilizes cross-validation to test predictive precision, avoid overfitting, and assess inter/extrapolation capacity.
Article
Chemistry, Multidisciplinary
Andrey A. Buglak, Asterios Charisiadis, Aimee Sheehan, Christopher J. Kingsbury, Mathias O. Senge, Mikhail A. Filatov
Summary: The study analyzed the quantum yields of singlet oxygen generated by heavy-atom-free BODIPY in three different solvents and successfully built a reliable QSPR model using new BODIPY compounds. The research confirmed the formation of triplet states through the SOCT-ISC mechanism. Predictions of phi Delta values using the MLR model showed promising statistical parameters, providing useful insights for virtual screening of new heavy-atom-free BODIPY with improved photosensitizing abilities.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Engineering, Environmental
Mengxian Yu, Yajuan Shi, Xiao Liu, Qingzhu Jia, Qiang Wang, Zheng-Hong Luo, Fangyou Yan, Yin-Ning Zhou
Summary: This study developed a framework for quantitative structure-property relationships (QSPR) related to the thermal stability of polyimides (PIs). Four Td-related models were established and validated, and high-throughput screening of nearly 3000 PIs resulted in thermostable candidates for different fields. This research provides insights for the design of new PIs and accelerates the polymer informatics process.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Pharmacology & Pharmacy
Rakesh P. Dhavale, Sameer J. Nadaf, Manish S. Bhatia
Summary: This study successfully utilized QSPR studies and Box-Behnken design to prepare nanotransfersomes containing FA for efficient delivery in the management of psoriasis. The optimized FA-NTs showed high entrapment efficiency, small particle size, and demonstrated good drug release and permeation properties.
JOURNAL OF DRUG DELIVERY SCIENCE AND TECHNOLOGY
(2021)
Article
Engineering, Chemical
Qilei Liu, Yinke Jiang, Lei Zhang, Jian Du
Summary: This paper introduces a framework combining quantum mechanics and quantitative structure-property relationship for fast molecular property predictions. Through the establishment of databases, quantum mechanics-based calculations, and the development of structure-property relationship methods, rapid prediction of molecular properties is achieved.
FRONTIERS OF CHEMICAL SCIENCE AND ENGINEERING
(2022)
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
Pediatrics
Xiaohong Ren, Yuying Wang, Zimeng He, Hongli Liu, Kun Xue
Summary: The study demonstrated that the combination of cefuroxime axetil and Xingpi Yanger granules can significantly reduce serum levels of GAS, MOT, and SS in children with upper respiratory tract infection accompanied by diarrhea, leading to shorter treatment duration, significant clinical efficacy, and high safety.
TRANSLATIONAL PEDIATRICS
(2021)
Article
Agricultural Engineering
Xinyi Liao, Chen Chen, Zhijie Liang, Zhiwei Zhao, Fuyi Cui
Summary: In this study, manganese oxide-loaded biochar (MBC) produced from MnCl2-impregnated biomass pyrolysis was investigated for its adsorption behavior on tetracycline, norfloxacin, and sulfamethoxazole. The adsorption capacity followed the order: TTC > NOR > SMX, and the major mechanisms involved were hydrogen bonding, n/fc-fc interactions, electrostatic interaction, surface coordination, and hydrophobic interaction. The presence of manganese oxide particles on MBC enhanced surface coordination and hydrogen bonding. A quantitative structure-property relationship (QSPR) model showed that hydrogen bonding and fc-fc interactions were crucial for the selective adsorption of tetracycline antibiotics. Therefore, MBC has promising potential for antibiotic removal in sewage processing.
BIORESOURCE TECHNOLOGY
(2023)
Article
Chemistry, Inorganic & Nuclear
Evgeny Gerber, Anna Yu. Romanchuk, Stephan Weiss, Stephen Bauters, Bianca Schacherl, Tonya Vitova, Rene Huebner, Salim Shams Aldin Azzam, Dirk Detollenaere, Dipanjan Banerjee, Sergei M. Butorin, Stepan N. Kalmykov, Kristina O. Kvashnina
Summary: Highly crystalline UO2 nanoparticles with sizes of 2-3 nm were produced by fast chemical deposition under reducing conditions. Despite being initially in U(IV) oxidation state, the nanoparticles oxidize to U4O9 over time and under X-ray beam. This oxidation process is accompanied by growth in size to 6 nm. The properties of UO2 nanoparticles are compared to PuO2, ThO2, and CeO2 nanoparticles in terms of both differences and similarities.
INORGANIC CHEMISTRY FRONTIERS
(2021)
Article
Chemistry, Physical
Aboozar Khajeh, Mehdi Shakourian-Fard, Khalil Parvaneh
Summary: New QSPR models were developed to predict the melting and freezing points of deep eutectic solvents (DESs) using MPSO and MLR to select subsets of descriptors, resulting in two linear models. Experimental data sets were divided into training and test sets, with the models showing good predictive capability.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Materials Science, Multidisciplinary
Da Ren, Chenchong Wang, Xiaolu Wei, Qingquan Lai, Wei Xu
Summary: A deep learning framework is developed to predict the tensile properties of dual-phase steels, which handles a multimodal database including composition and multi-source microstructure images. The model shows excellent generality and coupling analysis ability, and achieves accurate prediction in the large stress-strain range by integrating multi-source microstructure information.
Article
Chemistry, Applied
Andreza Barbosa Silva Cavalcanti, Mayara Dos Santos Maia, Pedro Thiago Ramalho de Figueiredo, Renata Priscila Barros de Menezes, Alex France Messias Monteiro, Roseana Araujo Ramos Meireles, Gabriela Cristina Soares Rodrigues, Ana Rita Rodrigues de Almeida Silva, Jociano da Silva Lins, Laisa Vilar Cordeiro, Valnes S. Rodrigues Junior, Ana Paula O. T. Castelo Branco, Maria de Fatima Agra, Zoe L. Sessions, Eugene N. Muratov, Luciana Scotti, Marcelo Sobral da Silva, Vicente Carlos de Oliveira Costa, Josean Fechine Tavares, Marcus Tullius Scotti
Summary: Plants of the Hyptidinae subtribe, such as Mesosphaerum sidifolium, have been found to contain bioactive molecules with potential as new drug candidates. In this study, the chemical composition of diterpenes isolated from M. sidifolium was analyzed using NMR spectral data. In silico modeling predicted 48 diterpenes with potential biological activity against Mycobacterium tuberculosis. In vitro testing revealed that four compounds showed antimicrobial activity against M. tuberculosis, with Pomiferin D and 1 exhibiting the strongest effect.
NATURAL PRODUCT RESEARCH
(2023)
Article
Microbiology
Natalia Ferreira de Sousa, Helivaldo Diogenes da Silva Souza, Renata Priscila Barros de Menezes, Francinara da Silva Alves, Chonny Alexander Herrera Acevedo, Thais Amanda de Lima Nunes, Zoe L. Sessions, Luciana Scotti, Eugene N. Muratov, Francisco Jaime Bezerra Mendonca-Junior, Klinger Antonio da Franca Rodrigues, Petronio Filgueiras de Athayde Filho, Marcus Tullius Scotti
Summary: The World Health Organization classifies Leishmania as one of the 17 neglected diseases. We analyzed organoselenides for potential anti-leishmanial effects due to their reduced toxicity and displayed biological activity. In silico models predicted the activity of 77 compounds, and subsequent experimental validation confirmed the effectiveness of the methodology, with several compounds showing strong inhibition profiles.
Article
Pharmacology & Pharmacy
Holli-Joi Martin, Cleber C. Melo-Filho, Daniel Korn, Richard T. Eastman, Ganesha Rai, Anton Simeonov, Alexey V. Zakharov, Eugene Muratov, Alexander Tropsha
Summary: We have created a database called SMACC that includes chemogenomics data from ChEMBL for 13 emerging viruses. By solving annotation accuracy challenges, we have collected data for over 32,500 compounds with antiviral properties. This database provides valuable reference for researchers in developing novel drugs to prevent future viral outbreaks.
ANTIVIRAL RESEARCH
(2023)
Article
Pharmacology & Pharmacy
Natalia Rosiak, Ewa Tykarska, Judyta Cielecka-Piontek
Summary: The aim of this study was to improve the solubility and antioxidant activity of pterostilbene (PTR) by developing a novel amorphous solid dispersion (ASD) with Soluplus (R) (SOL). Three appropriate PTR and SOL weight ratios were selected using DSC analysis and mathematical models. The amorphization process was carried out by dry milling, resulting in complete loss of crystallinity and improved apparent solubility and antioxidant activity of PTR after introduction into ASD.
Article
Chemistry, Medicinal
Amanda Alves de Oliveira, Livia do Carmo Silva, Bruno Junior Neves, Vinicius Alexandre Fiaia Costa, Eugene N. Muratov, Carolina Horta Andrade, Celia Maria de Almeida Soares, Vinicius M. Alves, Maristela Pereira
Summary: This study aims to discover new anti-Paracoccidioides compounds through computational strategies. The researchers collected and curated a library of compounds tested against Paracoccidioides spp., conducted experimental evaluations, and used computational tools to identify potential targets for the most active compounds. Seven compounds showed activity against Paracoccidioides spp., making them potential candidates for developing new compounds.
FUTURE MEDICINAL CHEMISTRY
(2023)
Article
Chemistry, Medicinal
Jade Milhomem Lemos, Meryck Felipe Brito da Silva, Alexandra Maria dos Santos Carvalho, Henric Pietro Vicente Gil, Vinicius Alexandre Fiaia Costa, Carolina Horta Andrade, Rodolpho Campos Braga, Philippe Grellier, Eugene N. Muratov, Sebastien Charneau, Jose Teofilo Moreira-Filho, Izabela Marques Dourado Bastos, Bruno Junior Neves
Summary: This study created an explainable multitask pipeline to profile the activity of compounds against three trypanosomes, successfully discovering four new experimental hits, among which LC-6 showed promising results. The results demonstrate that the multitask protocol offers predictivity and interpretability in virtual screening, potentially improving hit rates in Chagas and human African trypanosomiasis projects.
FUTURE MEDICINAL CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Szymon Sip, Anna Sip, Andrzej Miklaszewski, Marcin Zarowski, Judyta Cielecka-Piontek
Summary: This study aimed to develop a zein-based hesperidin system with improved solubility and sustained release profile. Triple systems enriched with solubilizers were utilized, and the best system was found to be hesperidin-zein-Hp & beta;-CD, with solubility improved by more than six times. Additionally, the solubility improvement resulted in enhanced antioxidant activity and inhibition of & alpha;-glucosidase. Release profile analysis confirmed the sustained release of hesperidin while enhancing solubility. Furthermore, the study investigated the ability of selected probiotic bacteria to metabolize hesperidin and its impact on their growth.
Article
Biochemistry & Molecular Biology
Anna Gosciniak, Piotr Szulc, Waldemar Zielewicz, Jaroslaw Walkowiak, Judyta Cielecka-Piontek
Summary: Red clover, a raw material with isoflavone content, was studied to evaluate the properties of its leaves and flowers. The study found that the ability to inhibit α-glucosidase, lipase, collagenase and antioxidant activity was not correlated with isoflavone content.
Article
Biochemistry & Molecular Biology
Katarzyna Antoniak, Elzbieta Studzinska-Sroka, Marcin Szymanski, Marlena Dudek-Makuch, Judyta Cielecka-Piontek, Katarzyna Korybalska
Summary: Plants have been commonly used in folk medicine due to their potential in treating various diseases. Therefore, the ethanolic extracts of Bidens tripartita herb (BTH), Galium verum herb (GVH), and Rumicis hydrolapathum root (RHR) were tested for their angiogenic, anti-inflammatory, and antioxidant properties. In vitro studies revealed that BTH, GVH, and RHR extracts significantly increased cell invasiveness and angiogenic properties. Specifically, BTH and GVH extracts also exhibited anti-inflammatory effects by reducing the production of proinflammatory cytokines. Moreover, all tested extracts demonstrated antioxidant activity, with RHR extract having the highest activity due to its high polyphenol content.
Review
Nutrition & Dietetics
Anna Kulawik, Judyta Cielecka-Piontek, Przemyslaw Zalewski
Summary: This article discusses the importance of lycopene in antioxidant and disease prevention, including cardiovascular diseases, diseases within the nervous system, diabetes, liver diseases, and ulcerative colitis. Research suggests that lycopene supplementation has significant promise for the treatment of illnesses marked by chronic inflammation and oxidative stress, but more human studies are needed to establish its effectiveness.
Article
Pharmacology & Pharmacy
Anna Stasilowicz-Krzemien, Piotr Szulc, Judyta Cielecka-Piontek
Summary: To improve the bioavailability of cannabinoids upon oral administration, researchers have developed co-dispersion cannabinoid delivery systems using biopolymers and carriers, which enhances the solubility and permeability of cannabinoids. The results demonstrate that the co-dispersion cannabinoid delivery systems have improved dissolution and permeability, showing promise for increased bioavailability of cannabinoids.
Article
Biochemistry & Molecular Biology
Magdalena Paczkowska-Walendowska, Andrzej Miklaszewski, Bozena Michniak-Kohn, Judyta Cielecka-Piontek
Summary: Despite the wide range of effects of polyphenols, their low oral bioavailability limits their usefulness. In this study, red vine leaf extract with optimal antioxidant and anti-inflammatory properties was obtained using the Design of Experiment approach. Nanofibers containing the extract were then developed to improve the release and buccal penetration of resveratrol. This innovative strategy enhances the utilization of active compounds for the development of nutraceuticals.
Article
Biochemistry & Molecular Biology
Anna Stasilowicz-Krzemien, Szymon Sip, Piotr Szulc, Judyta Cielecka-Piontek
Summary: Cannabis leaves contain a range of antioxidants that offer health benefits, and utilizing them can be cost-effective. This study aimed to assess the antioxidant activity of hemp leaves from different cultivars and analyze their cannabinoid profiles. The choice of extractant and extraction conditions significantly influenced the extraction efficiency and antioxidant activity of the active compounds. Ultrasonic-assisted extraction using methanol yielded the highest cannabinoid profile and antioxidant potential in Bialobrzeska leaf extracts.
Article
Biochemistry & Molecular Biology
Anna Stasilowicz-Krzemien, Judyta Cielecka-Piontek
Summary: Lupuli flos extracts exhibit significant antioxidant and enzyme inhibitory activities for neuroprotection. The extract obtained under 5000 PSI and 50 degrees C shows the most beneficial neuroprotective effects. Hydroxypropyl-beta-cyclodextrin in combination with magnesium aluminometasilicate shows the greatest improvement in dissolution profiles for the active compounds.
