Article
Chemistry, Applied
Zihao Zhu, Yuyang Chen, Nan Jia, Wenhan Zhang, Hu Hou, Changhu Xue, Yanchao Wang
Summary: This study identified three novel antioxidative peptides from Auxenochlorella pyrenoidosa protein hydrolysates, with one peptide (AGWACLVG) showing strong DPPH radical scavenging capacity. These findings suggest the potential use of Auxenochlorella pyrenoidosa protein hydrolysates as antioxidative ingredients in the food industry and the contribution of novel antioxidative peptides to the development of more robust QSAR models in the future.
Article
Chemistry, Multidisciplinary
Nguyen Van Trang, Phan Thi Thuy, Dinh Thi Mai Thanh, Ninh The Son
Summary: The antioxidative activities of the original compound dehydro-delta-viniferin and its three derivatives were extensively studied using density functional theory calculations. The O-H bond breakage is found to be responsible for the antioxidative activity, influenced by the environment. Different solvents show different antioxidative routes, with compound 3 being the best antioxidative agent due to its planar structure.
Article
Chemistry, Applied
Shuo Wei, Yuting Xiang, Yang Zhang, Rao Fu
Summary: This study confirmed the presence of flavones in MicroTom tomatoes and discovered a tomato polyphenol oxidase with a flavone synthase-like activity. The findings have important implications for understanding the biosynthesis of flavones and the biochemical mechanisms in tomatoes.
Article
Chemistry, Medicinal
Yohei Saito, Yukako Taniguchi, Sachika Hirazawa, Yuta Miura, Hiroyuki Tsurimoto, Tomoki Nakayoshi, Akifumi Oda, Ernest Hamel, Katsumi Yamashita, Masuo Goto, Kyoko Nakagawa-Goto
Summary: A new biological scaffold was created by replacing the phenyl ring-B of a natural flavone skeleton with a benzothiophene, leading to changes in bioactivity profile. One of the resulting novel compounds displayed significant antiproliferative effects against multiple human tumor cell lines.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
(2021)
Article
Marine & Freshwater Biology
Gopala Krishna Jillella, Probir Kumar Ojha, Kunal Roy
Summary: The current study on quantitative structure-activity relationship (QSAR) explores the fluctuations in growth rate and biomass of microalgae caused by textile dyes. QSAR models were developed for predicting the effects, following OECD rules and validated with internationally accepted metrics, revealing that consensus models outperform individual models in identifying major contributing features to aquatic toxicity of textile dyes.
AQUATIC TOXICOLOGY
(2021)
Review
Environmental Sciences
Chul-Woong Cho, Thi Phuong Thuy Pham, Yufeng Zhao, Stefan Stolte, Yeoung-Sang Yun
Summary: Interest in ionic liquids (ILs) has been growing due to their promising properties, but their actual environmental impact needs careful consideration. ILs may not directly cause atmospheric pollution, but can have adverse effects if leaked into the environment. The toxicity effects of ILs depend on their structure and toxicity testing levels.
SCIENCE OF THE TOTAL ENVIRONMENT
(2021)
Article
Biochemistry & Molecular Biology
Tsukasa Iwashina, Sri Rahayu, Takahisa Nakane, Hari Prasad Devkota, Takayuki Mizuno, Chie Tsutsumi, Didik Widyatmoko
Summary: Several new flavonoids were isolated from different parts of two Aeschynanthus species, which showed potential pharmacological activities.
Article
Chemistry, Multidisciplinary
Sushil Kumar, Gergo Ignacz, Gyorgy Szekely
Summary: This study explores the use of green solvents to synthesize COFs, evaluating crystallinity and porosity to assess quality and identifying gamma-butyrolactone, para-cymene, and PolarClean as excellent green solvents. For the first time, the researchers successfully predicted the surface area and crystallinity of COFs using quantitative structure-property relationships and machine learning approaches.
Article
Pharmacology & Pharmacy
Do Kyung Kim, Won Jong Rhee
Summary: The study isolated Carex nanovesicles from carrots as a novel biomaterial with antioxidative function for cardiomyoblasts and neuroblastoma cells. Carex exhibited low cytotoxicity and significantly inhibited ROS generation and apoptosis, showing potential as a drug candidate for myocardial infarction and Parkinson's disease treatment.
Article
Biochemistry & Molecular Biology
Yea Jung Choi, So Young Lee, So-Ri Son, Jun Yeon Park, Dae Sik Jang, Sullim Lee
Summary: UV radiation accelerates collagen degradation and skin aging, but flavonol and flavone glucuronides from Potentilla chinensis have protective effects against UV radiation-induced skin damage.
Article
Biochemistry & Molecular Biology
Miok Lee, Srijana Upadhyay, Fuada Mariyam, Greg Martin, Amanuel Hailemariam, Kyongbum Lee, Arul Jayaraman, Robert S. Chapkin, Syng-Ook Lee, Stephen Safe
Summary: It has been reported that hydroxyflavones quercetin and kaempferol can bind to the NR4A1 receptor and act as antagonists in cancer cells and tumors. They inhibit pro-oncogenic NR4A1-regulated genes and pathways. This study investigated the interactions between different hydroxyflavones and the NR4A1 receptor using fluorescence and calorimetry assays. The results showed that hydroxyflavones are selective NR4A1 modulators, and some of them can be used to target patients that overexpress NR4A1.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Analytical
Elys P. Rodriguez, Yuanyue Li, Arpana Vaniya, Patrick M. Shih, Oliver Fiehn
Summary: Glycosylation of metabolites has various purposes, such as improving solubility, biodistribution, stability, and detoxification. Traditional identification methods using mass spectrometry were not effective for all glycosides. In this study, the researchers created an in silico-glycosylated product MS/MS library to quickly and accurately identify glycosylated natural products using standard MS/MS search algorithms. This library allowed the annotation of 108 novel glycosides in chocolate and tea metabolomics data without the need for authentic chemical standards.
ANALYTICAL CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Victoria Valls-Belles, Cristina Abad, Maria Teresa Hernandez-Aguilar, Amalia Nacher, Carlos Guerrero, Pablo Balino, Francisco J. Romero, Maria Muriach
Summary: Mastitis can cause changes in the biochemical composition of human milk, especially in terms of oxidative status. Breast milk from mastitis-affected women shows increased antioxidant defense mechanisms, providing protection to newborns. However, oxidative damage in the mammary gland might still occur, and cranberries supplementation can improve the antioxidative state of milk.
Article
Multidisciplinary Sciences
Gaohua Yang, Sen Hong, Pengjie Yang, Yuwei Sun, Yong Wang, Peng Zhang, Weihong Jiang, Yang Gu
Summary: This study identified an ene-reductase, FLR, from the gut bacterium Flavonifractor plautii ATCC 49531 that catalyses the hydrogenation of flavones and flavonols, shedding light on microbial metabolism of flavonoids in the human gut. The crystal structure analysis provided insights into the distinct catalytic property of FLR, which represents a new class of ene-reductases. Genetic and biochemical analyses highlighted the significance of FLR in the gut microbial consumption of dietary and medicinal flavonoids, offering potential implications for personalized nutrition and medicine.
NATURE COMMUNICATIONS
(2021)
Article
Computer Science, Artificial Intelligence
Andrea Mastropietro, Giuseppe Pasculli, Juergen Bajorath
Summary: In drug design, graph neural networks (GNNs) are used to predict compound potency by analyzing graph representations of protein-ligand interactions. The study reveals that GNNs are influenced by ligand memorization during learning and certain GNN architectures prioritize interaction information for predicting high affinities. While GNNs do not comprehensively account for protein-ligand interactions and physical reality, they provide a helpful balance between ligand memorization and learning of interaction patterns.
NATURE MACHINE INTELLIGENCE
(2023)
Article
Chemistry, Medicinal
Shibin Zhao, Julian Maceren, Mia Chung, Samantha Stone, Raphael Geiben, Melissa L. Boby, Bradley S. Sherborne, Derek S. Tan
Summary: Antibiotic resistance is a major threat to public health, with Gram-negative bacteria presenting unique challenges due to their low permeability and efflux pumps. Limited understanding of the chemical rules for overcoming these barriers hinders antibacterial drug discovery. Efforts to address this issue, such as screening compound libraries and using cheminformatic analysis, have led to the design of sulfamidoadenosines with diverse substituents, showing potential utility in accumulation in Escherichia coli.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
(2024)
Article
Chemistry, Medicinal
Jichun Li, Qing Li, Shuai Xia, Jiahuang Tu, Longbo Zheng, Qian Wang, Shibo Jiang, Chao Wang
Summary: This study successfully developed a short peptide mimetic as a MERS-CoV fusion inhibitor by reproducing the key recognition features of the HR2 helix. The resulting 23-mer lipopeptide showed comparable inhibitory effect to the 36-mer HR2 peptide HR2P-M2. This has important implications for developing short peptide-based antiviral agents to treat MERS-CoV infection.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
(2024)
Article
Chemistry, Medicinal
Krista Jaunsleine, Linda Supe, Jana Spura, Sten van Beek, Anna Sandstrom, Jessica Olsen, Carina Halleskog, Tore Bengtsson, Ilga Mutule, Benjamin Pelcman
Summary: Beta(2)-adrenergic receptor agonists can stimulate glucose uptake by skeletal muscle cells and are therefore potential treatments for type 2 diabetes. The chirality of compounds has a significant impact on the activity of these agonists. This study found that certain synthesized compounds showed higher glucose uptake activity. These findings provide important information for the design of novel beta(2)AR agonists for T2D treatment.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
(2024)
Article
Chemistry, Medicinal
Xin Xu, Jia Chen, Guan Wang, Xiaojuan Zhang, Qiang Li, Xiaobo Zhou, Fengying Guo, Min Li
Summary: The study focuses on EZH2, a promising therapeutic target for various types of cancers. Researchers designed and synthesized a series of novel derivatives aiming to enhance the EZH2 inhibition activity. Among them, compound 28 displayed potent EZH2 inhibition activity and showed high anti-proliferative effects in lymphoma cell lines and xenograft mouse models. The study suggests that compound 28 has potential as a therapeutic candidate for EZH2-associated cancers.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
(2024)
Article
Chemistry, Medicinal
Wei Zhang, Wei Liu, Ya-Dong Zhao, Li-Zi Xing, Ji Xu, Rui-Jun Li, Yun-Xiao Zhang
Summary: This study developed a series of aromatic amide derivatives based on Rhein and investigated their inhibitory activity against alpha-Syn aggregation. Two of these compounds showed promising potential in treating Parkinson's disease by stabilizing alpha-Syn's conformation and disassembling alpha-Syn oligomers and fibrils.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
(2024)
Article
Chemistry, Medicinal
Mani Sharma, S. S. S. S. Sudha Ambadipudi, Neeraj Kumar Chouhan, V. Lakshma Nayak, Srihari Pabbaraja, Sai Balaji Andugulapati, Ramakrishna Sistla
Summary: Therapeutically active lipids in drug delivery systems can enhance the safety and efficacy of treatment. The liposome formulation created using synthesized biologically active lipids showed additive anti-cancer effects and reduced tumorigenic potential.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
(2024)
