Article
Biochemistry & Molecular Biology
Amina Goudzal, Abdellah El Aissouq, Hicham El Hamdani, El Ghalia Hadaji, Abdelkrim Ouammou, Mohammed Bouachrine
Summary: In this study, a 3D-QSAR analysis was performed on a series of 2, 4, 5-trisubstituted imidazole derivatives to design potent kinase II alpha subunit (CK2) inhibitors. The COMFA and COMSIA models showed excellent performance with high Q(2) and R-2 values. The validity of the models was confirmed through various validation tests. The study's findings provide useful theoretical references for future experimental studies.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Biochemistry & Molecular Biology
Agata Zieba, Tuomo Laitinen, Jayendra Z. Patel, Antti Poso, Agnieszka A. Kaczor
Summary: The study successfully constructed 3D-QSAR CoMFA and CoMSIA models for a series of 31 FAAH inhibitors with 1,3,4-oxadiazol-2-one moiety, which showed good statistical parameters and were validated using various techniques. The field contributions in the CoMFA and CoMSIA models varied, influencing the ligand-enzyme interactions in different ways.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Biochemistry & Molecular Biology
Saida Khamouli, Salah Belaidi, Mebarka Ouassaf, Touhami Lanez, Said Belaaouad, Samir Chtita
Summary: The study performed a three-dimensional quantitative structure-activity relationships (3D-QSAR) analysis on 26 azaindazole derivatives as LRRK2 inhibitors, achieving high activity-descriptor relationship efficiency. The models were validated externally and through docking studies, confirming their reliability and providing valuable clues for designing new compounds against LRRK2. Furthermore, an analysis of the compounds' ADMET properties and drug likeness was conducted, aiding in the optimization of new anti-Parkinson drugs.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Chemistry, Physical
Xiao Ding, Dongwei Kang, Lin Sun, Peng Zhan, Xinyong Liu
Summary: With the increasing number of AIDS patients, the search for new potent anti-HIV drugs becomes urgent. Through the analysis of CoMFA, CoMSIA, and 2D-QSAR models, insights into the design of novel anti-HIV agents can be obtained.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Biochemistry & Molecular Biology
Jin-Hee Kim, Jin-Hyun Jeong
Summary: In this study, a series of thieno-pyrimidine derivatives were analyzed using three-dimensional quantitative structure-activity relationship (3D-QSAR) to identify key structural features for inhibitory biological activities. Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) models were established, showing reliable and robust performance. The predictive capabilities of these models were confirmed through external validation and progressive scrambling stability test. This research provides valuable information for the further optimization and design of novel inhibitors against metastatic breast cancer.
Article
Chemistry, Multidisciplinary
Yunmei Liu, Zejie Tian, Hui Li, Zhenhua Liu, Lei Shi, Lingyan Yang
Summary: In this study, 3D-QSAR models were constructed to investigate the structure-activity relationship of chrysin. The structures of 54 chrysin derivatives were constructed using SYBYL-X 2.0 software, and the models were built using CoMFA and CoMSIA methods. The results showed that certain groups attached to the 7-O-alkane chain of chrysin, such as amino acids, enhance its activity, while excessively long chains or bulky hydrophobic groups reduce the activity. On the other hand, the introduction of bulky hydrophobic groups on the side chains of amino acids increases the activity of the molecule.
JOURNAL OF MATHEMATICAL CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
V. K. Vyas, S. Bhati, M. Sharma, P. Gehlot, N. Patel, S. Dalai
Summary: 2,4-Disubstituted quinoline derivatives were designed, synthesized, and evaluated for antimalarial activity based on a 3D-QSAR study. CoMFA and CoMSIA models were used on a dataset of 178 quinoline derivatives, and PLS analysis validated the results. 10 derivatives were synthesized and screened, with compounds #5 and #19 showing maximum reductions of 64% and 57% in parasitaemia level, respectively.
SAR AND QSAR IN ENVIRONMENTAL RESEARCH
(2023)
Article
Biochemistry & Molecular Biology
Bhumi M. Shah, Sneha R. Sagar, Priti Trivedi
Summary: Researchers have identified DPP IV as a target for diabetes treatment, and 3D QSAR studies have helped to determine important structural features of triazole derivatives, leading to the design of novel compounds that may serve as promising DPP IV inhibitors for the treatment of diabetes.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2022)
Article
Pharmacology & Pharmacy
Yuwei Wang, Yifan Guo, Shaojia Qiang, Ruyi Jin, Zhi Li, Yuping Tang, Elaine Lai Han Leung, Hui Guo, Xiaojun Yao
Summary: In this study, the structure-activity relationships and binding modes of a series of anthraquinone derivatives targeting PGAM1 were investigated using 3D-QSAR, molecular docking, and molecular dynamics simulations, which showed satisfactory predictive ability. Molecular dynamics simulations revealed key residues and dominant interactions, as well as stable hydrogen bond formations during the ligand binding process. Overall, the study provided theoretical guidance for the design of new anthraquinone derivatives as PGAM1 inhibitors.
FRONTIERS IN PHARMACOLOGY
(2021)
Article
Biochemistry & Molecular Biology
Swapnil P. Bhujbal, Jung-Mi Hah
Summary: Radiotherapy and chemotherapy are standard cancer treatments used in combination with surgery for around 60% of cancer patients. Only a few patients respond to immune checkpoint blockage due to low tumor immunogenicity, with tumor cells often evading immune surveillance through CD73 signaling and extracellular adenosine production. In this study, non-nucleotide small molecule inhibitors targeting CD73 were designed using molecular docking and 3D-QSAR studies, showing promising activity compared to existing compounds. Further experimental validation of these new inhibitors is required.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2021)
Article
Chemistry, Medicinal
Yuan Zhang, Juan Liu, Xin Wu, Suming Yang, Yao Li, Songbin Liu, Saifei Zhu, Xuan Cao, Zhizhong Xie, Xiaoyong Lei, Honglin Huang, Junmei Peng
Summary: The anti-chronic myeloid leukemia activity of thiazole aminobenzamide derivatives was tested in vitro using a viability assay method and was found to exhibit good inhibitory activities. Analysis using CoMFA and CoMSIA showed a relationship between the structure of these derivatives and their inhibition of leukemia cell activity, with specific substitutions improving the anti-CML activity.
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
(2021)
Article
Toxicology
Yajuan Bi, Xue Wang, Huixiang Li, Yiqing Tian, Lifeng Han, Chunshan Gui, Youcai Zhang
Summary: Flavonoids, widely found in vegetables, fruits, grains, and herbs, exhibit inhibitory effects on the organic cation transporter 2 (OCT2) which plays a crucial role in drug-drug interactions. This study investigated the inhibitory effect of 28 flavonoids on OCT2 and revealed the structural features that affect their interaction. The findings provide valuable insights into the interactions and prediction of flavonoids with OCT2.
TOXICOLOGY LETTERS
(2022)
Article
Biochemistry & Molecular Biology
Etibaria Belghalia, Mohamed Ouabane, Salma El Bahi, Hafiz Muzzammel Rehman, Abdelouahid Sbai, Tahar Lakhlifi, Mohammed Bouachrine
Summary: Acute myeloid leukemia, a serious condition affecting stem cells, can be treated using BRD4 inhibitors that suppress cell proliferation. Through molecular modeling techniques and simulation, this study revealed the structural elements and interaction mode of effective BRD4 inhibitors. The incorporation of bulky substituents on the pyridinone ring and hydrophobic/electrostatic substituents on the methoxy-substituted phenyl ring enhanced interactions with the BRD4 target, leading to improved oral bioavailability and non-toxic properties.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Chemistry, Medicinal
Juan Andrades-Lagos, Javier Campanini-Salinas, Gianfranco Sabadini, Victor Andrade, Jaime Mella, David Vasquez-Velasquez
Summary: Antimicrobial resistance is a significant threat to global health according to the WHO. Our research group has developed a new family of antibacterial compounds that show activity against multidrug-resistant Staphylococcus aureus. The study explains the antibacterial activity of these compounds based on their molecular properties.
Article
Food Science & Technology
Yijie Yang, Qi Tian, Shiming Li, Bo Li
Summary: In this study, 3D-QSAR analysis was performed to investigate the structure-activity relationship of collagen hydrolysate peptides. The results showed that Hyp, rather than Pro, had a greater impact on improving antiplatelet activity. The predicted peptide EOGE exhibited antiplatelet activity and inhibited thrombus formation.
Review
Engineering, Environmental
Caiyan Yue, Long Chen, Heng Zhang, Jinshu Huang, Hao Jiang, Hu Li, Song Yang
Summary: Water pollution is a pressing global environmental issue due to the presence of toxic organic pollutants. Photocatalysis, particularly using metal-organic frameworks (MOFs), has shown great promise for organic pollutant removal in wastewater treatment. This review summarizes recent advances in MOF-based photocatalysts, including preparation strategies, modification techniques, and applications for organic pollutant degradation. The working mechanisms, heterojunctions, and key parameters affecting the photocatalytic degradation process are also discussed. The future outlook and challenges of MOF materials for removing organic pollutants from water are emphasized.
ENVIRONMENTAL SCIENCE-WATER RESEARCH & TECHNOLOGY
(2023)
Article
Chemistry, Multidisciplinary
Yujiao Zhang, Zhao Hu, Heng Zhang, Hu Li, Song Yang
Summary: A novel Covalent organic skeleton/metal oxide (COF/MOx) Z scheme heterojunction was constructed for selective oxidation of nitric oxide (NO). The optimized COF/TiO2 catalyst exhibited excellent NO removal rate (64.5%) under visible-light irradiation due to improved light absorption, efficient separation of photoexcited electron-hole pairs, and activation of O-2 by uniform COF coating. The selectivity towards nitrate (NO3-) was improved to 99.9% by enhancing the generation of superoxide radicals as the main reactive species and limiting the production of intermediate nitrogen dioxide (NO2). This study demonstrates the potential of the Z scheme heterojunction for universal applications.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Chemistry, Physical
Zhengyi Li, Peng Zhou, Min Zhou, Hao Jiang, Hu Li, Shengqi Liu, Heng Zhang, Song Yang, Zehui Zhang
Summary: In this study, a new bifunctional indium hydroxide material was developed for the high-efficiency synthesis of urea from CO2 and nitrogenous pollutants. The material, with dual active sites and facet and defect engineering, showed selective catalytic activity for the conversion of CO2 and NO3-, leading to improved urea synthesis efficiency.
APPLIED CATALYSIS B-ENVIRONMENT AND ENERGY
(2023)
Article
Agronomy
Jiao-Jiao Zhang, Yu-Mei Feng, Jun-Rong Zhang, Wan-Lin Xiao, Shuai-Shuai Liu, Xiang Zhou, Heng Zhang, Pei-Yi Wang, Li-Wei Liu, Song Yang
Summary: A series of simple triclosan derivatives containing isopropanolamine moiety were designed and assessed for their antibacterial behavior. Some compounds showed excellent bioactivity against three destructive bacteria. Compound C-8 displayed high bioactivities towards Xoo and Xac.
PEST MANAGEMENT SCIENCE
(2023)
Article
Agronomy
Zhenxing Li, Binxin Yang, Yue Ding, Xiang Zhou, Zimian Fang, ShuaiShuai Liu, Jie Yang, Song Yang
Summary: A series of phosphonate derivatives containing a 1,2,3-triazole motif were developed and evaluated for their antiviral activity against tobacco mosaic virus (TMV) helicase. The optimized B-17 showed stronger curative activity against TMV compared to the commercial drug Ribavirin. Additionally, B-17 exhibited potential antiviral activity against other viruses and pathogens.
PEST MANAGEMENT SCIENCE
(2023)
Article
Agronomy
Bin-Xin Yang, Zhen-Xing Li, Shuai-Shuai Liu, Jie Yang, Pei-Yi Wang, Hong-Wu Liu, Xiang Zhou, Li-Wei Liu, Zhi-Bing Wu, Song Yang
Summary: Two series of novel cinnamic acid derivatives were designed and synthesized to explore alternative agrochemicals for controlling plant virus and bacterial diseases. The bioassay results showed that these derivatives exhibited excellent antiviral competence, with compound A(5) demonstrating remarkable protective effects against tobacco mosaic virus. This research provides a foundation for the practical application of cinnamic acid derivatives in pesticide exploration.
PEST MANAGEMENT SCIENCE
(2023)
Article
Chemistry, Medicinal
Hui Wu, Long-Shan Wang, Pei Li, Jia Yu, Sha Cheng, Gang Yu, Mashaal Ahmad, Xue-Ling Meng, Heng Luo, Bi-Xue Xu
Summary: A series of new N-aryl-2-trifluoromethylquinazoline-4-amine analogs were synthesized and their structures were confirmed. The anti-cancer activity of these compounds against different cancer cell lines was evaluated. Some of these compounds showed stronger growth inhibitory activity on certain cancer cells compared to positive controls. These compounds inhibited tubulin polymerization and disrupted cellular microtubule networks, leading to cell cycle arrest and cell apoptosis. These findings suggest that these compounds can be potential lead compounds for anti-leukemia agents.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
(2023)
Article
Chemistry, Organic
Nianjian Pan, Ruirui Wu, Chang Yan, Mei Zhou, Qiang Fei, Pei Li, Wenneng Wu
Summary: In this study, 20 novel trifluoromethyl pyrimidine derivatives containing 1,3,4-oxadiazole and thioether moieties were synthesized and characterized. Some of the target compounds showed moderate to good in vitro antifungal activities against various fungi. Compound 6g and 6i exhibited better antifungal activity against B. cinerea than Pyrimethanil, with EC50 values of 19.43 and 28.22 μg/mL, respectively. Compound 6r showed good antifungal activity against F. oxysporum, with an EC50 value of 3.61 μg/mL, lower than that of Boscalid. Molecular docking simulation indicated that compound 6r interacted with specific residues of SDH through hydrogen bonds.
JOURNAL OF HETEROCYCLIC CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Jiansong An, Wenjun Lan, Qiang Fei, Pei Li, Wenneng Wu
Summary: This study reports the antifungal and antibacterial activities of novel benzoylurea derivatives containing a pyrimidine moiety. Some of the compounds exhibited moderate to good in vitro antifungal activities against various fungi, and the interaction with succinate dehydrogenase was found to contribute to their mechanism of action.
Article
Agronomy
Zhen-Xing Li, Jin-Hong Hu, Rong-Shuang Luo, Tai-Hong Zhang, Yue Ding, Xiang Zhou, Li-Wei Liu, Zhi-Bing Wu, Song Yang
Summary: This study established an efficient screening platform based on natural alkaloids to discover novel compounds targeting TMV helicase. Rutaecarpine from Evodia rutaecarpa (Juss.) Benth showed excellent TMV helicase inhibitory properties (Kd = 1.1 μm, IC50 = 227.24 μm) and demonstrated strong anti-TMV activity. Molecular docking and dynamic simulations revealed that Rutaecarpine could stably bind to the active pockets of the helicase through hydrogen bonding and hydrophobic interactions with low binding energy (ΔG(bind) = -17.8 kcal/mol).
PEST MANAGEMENT SCIENCE
(2023)
Article
Chemistry, Multidisciplinary
Feng Xu, Zao Li, Li-Long Zhang, Shengqi Liu, Hu Li, Yuhe Liao, Song Yang
Summary: Upgrading biomass-derived platforms to functionalized aromatics by a tandem Diels-Alder (DA) cycloaddition-aromatization strategy has attracted attention. Three challenges exist: improving the equilibrium of DA cycloaddition, controlling the regioselectivity of DA adducts, and increasing the stability of the cycloadduct. In this study, an intramolecular cycloaromatization strategy was developed using a defective Zn-BTC-SA catalyst and an acidic ionic liquid to achieve efficient and selective conversion of bio-furfurals to isoindolinones under liquid phase conditions. The protocol showed high yields and scalability.
Article
Chemistry, Multidisciplinary
Long Chen, Yixuan Liu, Heng Zhang, Yuncong Li, Songdang Zhang, Yulin Hu, Hu Li, Song Yang
Summary: Utilization of renewable biomass resources to produce value-added platform molecules, such as anethole, has attracted significant attention. In this study, a green and effective method for the stereoselective conversion of biomass-derived 4'-methoxyphenylacetone into trans-anethole was developed using a bifunctional acid catalyst. The catalyst exhibited a favorable structure with specific surface area, abundant mesopores, acidic sites, hydrophobicity, and stability. The optimized reaction conditions resulted in a high yield and excellent reusability. This catalytic strategy shows promise for the synthesis of anethole and other high-value molecules.
REACTION CHEMISTRY & ENGINEERING
(2023)
Article
Chemistry, Inorganic & Nuclear
Li-Long Zhang, Yaqiong Su, Dandan Chen, Hongguo Wu, Feng Xu, Hu Li, Song Yang
Summary: NOx is used as an oxidant for direct selective conversion of methane into methanol, but the interconversion of NOx compounds and the easy formation of O-2 have posed challenges in determining its effectiveness. This study proposes a new cooperative multi-functional mechanism strategy using dual oxidants (NO and N2O) to enhance catalytic performance. Compared with normal mechanisms, this strategy shows stronger CH4 adsorption and thermodynamic favorability. It is expected to inspire further research in DSCMM and other catalytic systems.
INORGANIC CHEMISTRY FRONTIERS
(2023)
Article
Chemistry, Physical
Li-Long Zhang, Ji Zheng, Jinxing Gu, Zhuochun Huang, Linguo Lu, Hu Li, Zhongfang Chen, Song Yang
Summary: This study investigated 11 phosphotungstic acid-supported single-atom catalysts (SACs) and found that Os-1/PTA SACs exhibited superior catalytic activity for the purification of methane and hydrogen, with the ease of oxidation following the CO > H-2 > CH4 order. It selectively removed CO in water and MeOH without consuming H-2, due to strong Os-PTA interactions and charge transfer mechanism.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Review
Polymer Science
Wenfeng Zhao, Qinmei Ge, Hu Li, Nan Jiang, Shangwei Chen, Song Yang, Hang Cong
Summary: Using organic polymers as catalysts for CO2 photoreduction is a highly promising approach to addressing energy and environmental issues, due to their outstanding CO2 adsorption capacity, photochemical performance, and tunable structure.
Article
Biochemistry & Molecular Biology
Ali Mehri, Karim Mahnam, Hajar Sirous, Mahmoud Aghaei, Leila Rafiei, Mahboubeh Rostami
Summary: One potential approach for tumor therapy is inhibiting the binding between MDM2 and p53 to reactivate p53 in tumor cells. In this study, Monastrol derivatives were designed as MDM2 inhibitors and evaluated for their cytotoxicity on cancer cells. Compound 5d showed the best inhibitory results in silico and in vitro experiments. These findings suggest that Monastrol derivatives have the potential to be candidates for MDM2 inhibition.
CHEMICAL BIOLOGY & DRUG DESIGN
(2024)