Article
Biochemistry & Molecular Biology
Lauren E. Salay, Alexandra M. Blee, Md Kausar Raza, Kaitlyn S. Gallagher, Huiqing Chen, Andrew J. Dorfeuille, Jacqueline K. Barton, Walter J. Chazin
Summary: DNA synthesis is regulated by the redox switching mechanism of DNA primase, and mutating tyrosine residues can alter the efficiency of this redox switching. These mutations affect the ability of yeast primase to engage in DNA charge transport and result in decreased primase activity.
Article
Biochemistry & Molecular Biology
Daniel Rehling, Emma Rose Scaletti, Inna Rozman Grinberg, Daniel Lundin, Margareta Sahlin, Anders Hofer, Britt-Marie Sjoberg, Pal Stenmark
Summary: Ribonucleotide reductase (RNR) is an essential enzyme with a complex mechanism of allosteric regulation found in nearly all living organisms. Aquifex aeolicus is a hyperthermophilic bacterium with an unusual RNR encoding a 346-residue intein in the DNA sequence encoding its R2 subunit. The structures of AaR1 and AaR2 proteins from A. aeolicus reveal distinct features and adaptations, with AaR1 containing a unique beta-hairpin hook structure and AaR2 showing differences in iron occupancy and activity when comparing with the genomic and non-genomic forms.
Article
Biochemistry & Molecular Biology
Can Yang, Yi Liu, Yanbei Tu, Lizi Li, Jiana Du, Dehong Yu, Pei He, Tao Wang, Yan Liu, Hao Chen, Yanfang Li
Summary: Xanthine oxidase (XO) inhibitors are important for treating hyperuricemia and gout. In this study, a series of derivatives based on natural 3,4-dihydroxychalcone were synthesized, and compound 15b showed the most potent XO inhibitory activity. Molecular modeling studies provided insights into the binding mode of 15b with XO. Furthermore, compound 15b effectively reduced the serum uric acid levels in rats, indicating its potential as a treatment for hyperuricemia and gout.
BIOORGANIC CHEMISTRY
(2023)
Article
Engineering, Chemical
Walid Daoudi, Lei Guo, Mohamed Azzouzi, Thangaiyan Pooventhiran, Ali El Boutaybi, Selma Lamghafri, Adyl Oussaid, Abdelmalik El Aatiaoui
Summary: This study characterized three newly synthesized imidazo[1,2-a]pyridine derivatives using various spectroscopic techniques, and evaluated their performance as corrosion inhibitors for mild steel in 1 M HCl medium. The imidazopyridine derivatives showed excellent anticorrosion properties, with the inhibitory efficiencies increasing with higher inhibitor concentration. Microscopic observations confirmed the formation of an organic monolayer on the steel surface. Additionally, density functional theory and molecular dynamics simulations were performed to reveal the anticorrosion mechanism.
JOURNAL OF ADHESION SCIENCE AND TECHNOLOGY
(2023)
Article
Biology
Zhigang Zhang, Baichun Hu, Johnson Joseph, Ying Wang, Jianping Mao, Haoyu Zhang, Qi Ma, Yaoliang Zhang, Jian Wang
Summary: The researchers investigated the interaction modes of CDK1 and CDK4 inhibitors using computational methods, elucidating the mechanism behind the selective inhibition of CDK4 over CDK1. They found that the hydrogen bond networks formed with key amino acids are crucial for the selective inhibition of CDK4, providing a theoretical basis for the design of selective CDK4 inhibitors.
COMPUTATIONAL BIOLOGY AND CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Jeong Yoon Kim, Zuo Peng Li, Gihwan Lee, Jeong Ho Kim, Abdul Bari Shah, Yong Hyun Lee, Ki Hun Park
Summary: In this study, the inhibitory effect of a series of flavonoids from Cratoxylum cochinchinense on bacterial neuraminidase was evaluated. The results showed that these flavonoids exhibited high inhibitory activity against bacterial neuraminidase, suggesting their potential as promising candidates for developing novel bacterial neuraminidase inhibitors.
FRONTIERS IN CHEMISTRY
(2023)
Article
Biochemistry & Molecular Biology
Dmitry A. Shulga, Natalia A. Tserkovnikova, Dmitry N. Tarasov, Dmitry G. Tovbin
Summary: The new drug candidate DD217 has shown promising potential as an anticoagulant targeting factor Xa. Through molecular dynamics simulations and statistical analysis, it has been found that the drug exhibits a tight binding mechanism with the target, with significant contributions from S4 pocket residues and hydrogen bonding with Gly216 and Gly218 of the target.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
(2023)
Article
Chemistry, Multidisciplinary
Amrita Ghosh, Aiswarya B. Pawar, Tejas Chirmade, Swaraj M. Jathar, Rahul Bhambure, Durba Sengupta, Ashok P. Giri, Mahesh J. Kulkarni
Summary: This study investigates the covalent modification and noncovalent interaction between captopril and insulin. The results show that captopril covalently modifies the A and B chains of insulin and forms adducts. Noncovalent interaction between captopril and insulin leads to the formation of aggregates. These findings provide insights into the molecular interactions between captopril and insulin.
Article
Chemistry, Physical
Xiaoyu Zhao, Danyang Xiong, Song Luo, Lili Duan
Summary: This study investigated the dual inhibition efficacy of 16 inhibitors on MDM2/MDMX and their interaction modes using molecular dynamics simulations and alanine scanning. The results identified key residue sites affecting dual inhibition and showed that most inhibitors preferentially bind to MDM2 over MDMX. Additionally, the study found that certain residues in MDM2, such as H96 and I99, are attractive targets for inhibitors. However, the binding affinity of these inhibitors for MDMX was not superior to that for MDM2. Furthermore, the analysis of three representative inhibitors revealed differences in their binding mechanisms and their ability to inhibit MDM2 effectively. The findings provide valuable insights for the screening and optimization of MDM2/MDMX dual inhibitors.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Biochemistry & Molecular Biology
Derya Osmaniye, Begum Nurpelin Saglik, Serkan Levent, Yusuf Ozkay, Zafer Asim Kaplancikli, Gulhan Turan
Summary: Novel pyridine-containing thiazolyl hydrazone derivatives were synthesized and their structures were determined using H-1 NMR, C-13 NMR, and HRMS techniques. In vitro studies showed that one of the compounds exhibited selective inhibitory activity against MAO-B enzyme, which was confirmed by molecular docking studies.
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION C-A JOURNAL OF BIOSCIENCES
(2022)
Article
Pharmacology & Pharmacy
April Bai, Veerabahu Shanmugasundaram, Julie Selkirk, Sekhar Surapaneni, Deepak Dalvie
Summary: This study investigated the differences in the metabolism of ozanimod's major circulating metabolite CC112273 in various species, revealing significant disparities in enzymology and stereochemistry, showing marked differences between rodents and primates in terms of efficiency and substrate stereospecificity.
DRUG METABOLISM AND DISPOSITION
(2021)
Article
Oncology
Mili Zhang, Can Cao, Xu Li, Qisheng Gu, Yixin Xu, Ziyan Zhu, Duogang Xu, Shanshan Wei, Haonan Chen, Yuqin Yang, Hugh Gao, Liang Yu, Jikun Li
Summary: This study identified the EMT signaling pathway as a representative pathway for predicting the survival of MSI-H gastric cancer (GC) patients. A novel five-gene signature (CALU, PCOLCE2, PLOD2, SGCD, and THBS2) was established from the EMT signaling gene set for disease outcome prediction. The five genes were found to be abundantly expressed in cancer-associated fibroblasts, and patients with different risk groups based on the five-gene signature showed distinct patterns of tumor immune microenvironment.
Article
Chemistry, Multidisciplinary
Pei Zhang, Xinchen Kang, Liming Tao, Lirong Zheng, Junfeng Xiang, Ran Duan, Jikun Li, Peng Chen, Xueqing Xing, Guang Mo, Zhonghua Wu, Buxing Han
Summary: This study discovered a stable radical solution that allows for rapid synthesis of various MOFs with different metal nodes and ligands at room temperature without external energy. MOFs with conjugated ligands achieved instantaneous architecture formation with a 100% yield. The mechanism was thoroughly investigated using multiple techniques.
Article
Chemistry, Multidisciplinary
De-Hui Tuo, Shuxuan Tang, Pengfei Jin, Jikun Li, Xinping Wang, Chuang Zhang, Yu-Fei Ao, Qi-Qiang Wang, De-Xian Wang
Summary: This article presents the synthesis, crystal structures, and physical properties of novel benzene triimide (BTI) radical anions, focusing on the relationship between molecular structure, spin-spin intermolecular interactions, and physical properties in the crystalline state. The radical species exhibited diverse intermolecular stackings in the crystalline state, resulting in different spin-spin interactions and various physical properties. The structure-property relationship was studied in terms of magnetism and conductivity, showing that the radical pi-pimers and pi-stacks with effective charge transport exhibited paramagnetic property and conductivity at room temperature.
Article
Multidisciplinary Sciences
Lei Zhang, Li Jiang, Liang Yu, Qin Li, Xiangjun Tian, Jingquan He, Ling Zeng, Yuqin Yang, Chaoran Wang, Yuhan Wei, Xiaoyue Jiang, Jing Li, Xiaolu Ge, Qisheng Gu, Jikun Li, Di Wu, Anthony J. Sadler, Di Yu, Dakang Xu, Yue Gao, Xiangliang Yuan, Baokun He
Summary: This article investigates the impact of the metabolic environment of tumors on immune therapy, finding that the purine metabolite inosine enhances tumor immunogenicity and sensitivity to immune checkpoint blockade therapy by inhibiting the ubiquitin-activating enzyme UBA6 in tumor cells. This discovery provides new targets for overcoming resistance to immune checkpoint inhibition therapy.
NATURE COMMUNICATIONS
(2022)
Article
Nanoscience & Nanotechnology
Tianjiao Liu, Chaoyuan Deng, Di Meng, Yufan Zhang, Ran Duan, Hongwei Ji, Hua Sheng, Jikun Li, Chuncheng Chen, Jincai Zhao, Wenjing Song
Summary: In this study, it is discovered that the amino and carboxylic functionalities in visible-light-harvesting metal-organic frameworks can form nickel ions, which exhibit different activities in cross-coupling reactions of aryl halides and nucleophiles. This work provides a new approach to construct and regulate metal centers by manipulating the coordination environments of MOFs.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Chemistry, Multidisciplinary
Ji-Kun Li, Xing-Yu Chen, Wen-Long Zhao, Yun-Long Guo, Yi Zhang, Xin-Chang Wang, Andrew C. -H. Sue, Xiao-Yu Cao, Meng Li, Chuan-Feng Chen, Xiao-Ye Wang
Summary: In this study, a new design strategy is proposed to achieve chiral nanographenes with high fluorescence quantum yields by helical pi-extension of strongly luminescent chromophores. The synthesized chiral nanographene, with perylene as the core and two dibenzo[6]helicene fragments as the wings, exhibits a record high fluorescence quantum yield of 93% among reported chiral nanographenes and excellent circularly polarized luminescence brightness of 32 M-1 cm(-1).
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Multidisciplinary
Tongtong Jia, Di Meng, Ran Duan, Hongwei Ji, Hua Sheng, Chuncheng Chen, Jikun Li, Wenjing Song, Jincai Zhao
Summary: Prospects in light-driven water activation have led to rapid progress in hydrogenation reactions. In this study, a Ni2+-N-4 site built on carbon nitride was used for catalyzing the semihydrogenation of alkynes with water providing protons, powered by visible-light irradiation. Importantly, this photocatalytic approach enabled the production of diverse deuterated alkenes in D2O with excellent deuterium incorporation.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Materials Science, Multidisciplinary
Xing-Yu Chen, Ji-Kun Li, Wen-Long Zhao, Cheng-Zhuo Du, Meng Li, Chuan-Feng Chen, Xiao-Ye Wang
Summary: By using aza[7]helicene as the chiral donor and triazine as the acceptor, a new type of circularly polarized luminescence material has been developed. The influence of the dihedral angle between the donor and acceptor moieties on the dissymmetry factors has been revealed for the first time, offering a novel strategy to enhance dissymmetry factors through engineering the dihedral angles in donor-acceptor type chiral materials.
JOURNAL OF MATERIALS CHEMISTRY C
(2023)
Article
Materials Science, Multidisciplinary
Cheng-Zhuo Du, Yang Lv, Hengyi Dai, Xiangchen Hong, Jianping Zhou, Ji-Kun Li, Rong-Rong Gao, Dongdong Zhang, Lian Duan, Xiao-Ye Wang
Summary: A new family of indole-fused multi-resonance thermally activated delayed fluorescence materials have been developed, which exhibit narrowband blue emission with a small full width at half maximum of 22-23 nm. High maximum external quantum efficiencies of up to 16.8% have been achieved in organic light-emitting diodes. Furthermore, it is unveiled that peripheral substitutions can not only promote device efficiency but also help to maintain narrowband emission under high dopant concentrations.
JOURNAL OF MATERIALS CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
Yucui Zhao, Tingting Lu, Yanwei Song, Yanqin Wen, Zheng Deng, Jiahui Fan, Minghui Zhao, Ruyi Zhao, Yuntao Luo, Jianzhu Xie, Binjie Hu, Haoran Sun, Yiwei Wang, Sijia He, Yanping Gong, Jin Cheng, Xinjian Liu, Liang Yu, Jikun Li, Chuanyuan Li, Yongyong Shi, Qian Huang
Summary: Cancer cells enter a radiation-tolerant persister state by poly- and de-polyploidization to survive radiotherapy and repopulate the tumor, suggesting a new therapeutic concept to improve outcome of patients receiving radiotherapy.
Article
Chemistry, Multidisciplinary
Ji-Kun Li, Ming-Yu Zhang, Le Zeng, Ling Huang, Xiao-Ye Wang
Summary: In this study, the first NIR-absorbing B,N-heteroarene-based sensitizer (BNS) with multi-resonance thermally activated delayed fluorescence (MR-TADF) is developed to achieve efficient NIR-to-blue TTA-UC. The small energy gap between the singlet and triplet excited states (0.14 eV) of BNS suppresses the energy loss during ISC, and its long-delayed fluorescence lifetime (115 μs) contributes to efficient triplet energy transfer. As a result, the largest anti-Stokes shift (1.03 eV) among all heavy-atom-free NIR-activatable TTA-UC systems is obtained with a high TTA-UC quantum yield of 2.9% (upper limit 50%).
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Biochemistry & Molecular Biology
Natalya P. Degtyareva, Victoria C. Placentra, Scott A. Gabel, Leszek J. Klimczak, Dmitry A. Gordenin, Brett A. Wagner, Garry R. Buettner, Geoffrey A. Mueller, Tatyana Smirnova, Paul W. Doetsch
Summary: Mutational signatures have been found in cancer genomes, aging tissues, and cells exposed to toxic agents, reflecting the complex processes of cell transformation. A new mutational signature of the oxidizing agent potassium bromate was discovered in yeast DNA, revealing unexpected heterogeneity in oxidizing agents' mutational profiles. Redox stress induced different metabolic changes in cells exposed to hydrogen peroxide and potassium bromate, and the predominance of G to T substitutions in the mutational spectra distinguished potassium bromate. These findings provide insights into the multidimensional processes triggered by oxidants and suggest that detecting increased mutational loads associated with potassium bromate-related motifs may be clinically relevant.
NUCLEIC ACIDS RESEARCH
(2023)
Article
Chemistry, Multidisciplinary
Fangfang Peng, Junfeng Xiang, Huisheng Qin, Bingfeng Chen, Ran Duan, Wenling Zhao, Shiqiang Liu, Tianbin Wu, Wenli Yuan, Qian Li, Jikun Li, Xinchen Kang, Buxing Han
Summary: This study reports a highly selective electro-oxidation method for the synthesis of benzylic alcohols from benzylic C-H in an ionic liquid-based solution. Under specific conditions, the selectivity of the reaction can reach 95.7%. Mechanistic investigation reveals the crucial roles of proton-coupled electron transfer and low-barrier hydrogen bonds in the reaction.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Shijia Yang, Wenxing Liu, Jing Guo, Zhusheng Yang, Zhi Qiao, Chenguang Zhang, Jikun Li, Jian Xu, Ning Zhao
Summary: The recycling of thermosetting polymers, which cannot be reprocessed due to their covalently cross-linked structures, can be achieved through the implantation of dynamic covalent bonds. This study demonstrates the direct and catalyst-free ester metathesis of N-acyloxyphthalimide (NAPI) and its use in the creation of covalent adaptable networks (CANs). The NAPI metathesis reaction shows interesting kinetics, proceeds via a free radical chain mechanism, and allows for fast associative exchange at low dissociation.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Multidisciplinary Sciences
Shichao Xu, Haifeng Wu, Siyuan Liu, Peidong Du, Hui Wang, Haijun Yang, Wenjie Xu, Shuangming Chen, Li Song, Jikun Li, Xinghua Shi, Zhen-Gang Wang
Summary: In this study, a supramolecular mimetic enzyme with catechol oxidase-like copper-cluster active sites was synthesized. This catalyst exhibits catalytic functions similar to those of copper cluster-dependent oxidases, and its performance surpasses previously reported artificial complexes.
NATURE COMMUNICATIONS
(2023)
