Article
Plant Sciences
Miao Wang, Siyu Yu, Shizhou Qi, Baohui Zhang, Kairu Song, Ting Liu, Huiyuan Gao
Summary: Eighteen cassane diterpenoids were isolated from Caesalpinia sinensis, with new lactone-type and lactam-type derivatives discovered. Some compounds exhibited effective inhibitory effects on NO production in macrophages.
JOURNAL OF NATURAL PRODUCTS
(2021)
Article
Chemistry, Multidisciplinary
Xinxin Zhang, Yan Yin, Yu Zhou, Tianliang Zhu, Miao Wang, Huiyuan Gao
Summary: Eighteen diterpenoids, including four rare cassane diterpenes, were isolated from Caesalpinia mimosoides seeds. These compounds offer insights into the evolution of plant secondary metabolism, with compounds 6 and 9 showing the best anti-renal fibrosis activity and preliminary structure-activity relationships.
CHINESE JOURNAL OF CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Yali Wang, Dejuan Sun, Qinghua Jiang, Liangliang Xiong, Na Zhang, Yingni Pan, Hua Li, Lixia Chen
Summary: The Euphorbia plant is a valuable source for natural product drug discovery. This study discovered eight new diterpenoids from Euphorbia wallichii, including a rare pentacyclic diterpenoid with inhibitory activity on NO production. Bioassays and mechanistic studies revealed its potential in suppressing inflammation.
Article
Biochemistry & Molecular Biology
Xiu-Mei Chen, Wang Lu, Zi-Han Zhang, Jia-Yao Zhang, Thi Mai Luong Tuong, Ling-Li Liu, Young Ho Kim, Chun-Huan Li, Jin-Ming Gao
Summary: Sixteen cassane diterpenoids were isolated from Caesalpinia pulcherrima and characterized. Some compounds showed antibacterial and anti-glioblastoma activities.
Article
Chemistry, Medicinal
Miao Wang, Xinxin Zhang, Mingfei Qi, Dandan Guo, Yannian Wang, Huiyuan Gao
Summary: The first investigation of phytochemistry on the seed kernels of Caesalpinia sinensis led to the discovery of new cassane diterpenoids, with one compound showing potent anti-inflammatory activity.
Article
Chemistry, Applied
Xin Yun, Xiu-Mei Chen, Jia-Yun Wang, Wang Lu, Zi-Han Zhang, Young Ho Kim, Shi-Chun Zong, Chun-Huan Li, Jin-Ming Gao
Summary: Three undescribed cassane-type diterpenoids and three known ones were isolated from Caesalpinia pulcherrima. The new compounds exhibited moderate anti-inflammatory activity and significant alpha-glucosidase inhibitory activity. The structures were elucidated through NMR and HRESIMS analysis.
NATURAL PRODUCT RESEARCH
(2022)
Article
Chemistry, Multidisciplinary
Miao Wang, Yi-Ren Yang, Yan Yin, Kai-Ru Song, Li-Ping Long, Xian-Zhe Li, Bei Zhou, Hui-Yuan Gao
Summary: The study identified natural cassane diterpenoids from Caesalpinia genus as having significant anti-inflammation activity. These compounds inhibited overproduction of NO by targeting key residues in the iNOS active cavity, showing potential as anti-inflammatory agents.
CHINESE JOURNAL OF CHEMISTRY
(2021)
Article
Chemistry, Applied
Ting Liu, Xiang Li, Zunxi Ning, Shizhou Qi, Huiyuan Gao
Summary: In this study, two new cassane-type diterpenoids were isolated from the seed kernels of Caesalpinia bonduc, along with seven known compounds, and their structures were elucidated through extensive NMR spectroscopic and mass spectrometric analyses. It was found that some compounds exhibited inhibitory effects on NO production.
NATURAL PRODUCT RESEARCH
(2022)
Article
Biochemistry & Molecular Biology
Achara Raksat, Siwattra Choodej, Thammarat Aree, Samad Nejad Ebrahimi, Khanitha Pudhom
Summary: Eight new cassane diterpenes, pterolobirins C-J, along with two known analogs, were isolated from the roots of Pterolobium macropterum. The structure of pterolobirin J was confirmed by X-ray diffraction analysis. Pterolobirin E and sucutinirane C exhibited significant inhibition of nitric oxide production.
Article
Agronomy
Xiu-Mei Chen, Wang Lu, Zi-Han Zhang, Pan-Pan Wang, Xiu-Juan Zhang, Chao-Jiang Xiao, Qiang Zhang, Jin-Ming Gao, Chun-Huan Li
Summary: By conducting bio-guided isolation of Caesalpinia pulcherrima, 11 novel cassane diterpenoids and 10 known sesquiterpenes were obtained. Capulchemin A exhibited remarkable antibacterial activity and significant control effect on kiwifruit canker. Some of these cassane diterpenoids also showed potential antifeedant activity against plant pests. Thus, capulchemin A could serve as a template for the development of new eco-friendly botanical bactericides.
PEST MANAGEMENT SCIENCE
(2023)
Article
Biochemistry & Molecular Biology
Yue Jin, Zi-Wei Tong, Hui-Yuan Gao, Zhao-Hua Wu
Summary: Guided by MS/MS-based molecular networking, nine cassane diterpenoids, including six undescribed ones, were isolated and identified from Caesalpinia sappan seeds. Their structures were elucidated through extensive spectroscopic analyses and ECD calculations. Cytotoxic evaluation revealed that phanginin JA exhibited significant antiproliferative activities against human non-small cell lung cancer (A549) cells by inducing cell cycle arrest in G0/G1 phase.
CHEMISTRY & BIODIVERSITY
(2023)
Article
Chemistry, Applied
Yunshao Xu, Wei Shi, Lu Feng, Jun Cao, Zheling Feng, Qingwen Zhang, Jinjian Lu, Yang Ye, Ligen Lin
Summary: The seeds of Caesalpinia minax Hance have shown potential in inhibiting tumor growth. Six new compounds with anti-tumor activity were isolated from the seeds and compound 6 displayed moderate cytotoxicity against lung, breast, and ovarian cancer cells.
NATURAL PRODUCT RESEARCH
(2022)
Article
Biochemistry & Molecular Biology
Yali Wang, Zhuorui Song, Yuanyuan Guo, Huiru Xie, Zhen Zhang, Dejuan Sun, Hua Li, Lixia Chen
Summary: Twelve new diterpenoids were isolated from the seeds of Euphorbia lathyris, with compound 1 showing the most remarkable anti-inflammatory effect by inhibiting the generation of inflammatory cytokines. The study also discussed the structure-activity relationships of these diterpenoids.
BIOORGANIC CHEMISTRY
(2021)
Article
Chemistry, Medicinal
Belen Cuevas, Ana I. Arroba, Carolina de los Reyes, Laura Gomez-Jaramillo, M. Carmen Gonzalez-Montelongo, Eva Zubia
Summary: A chemical study of the brown alga Rugulopteryx okamurae led to the isolation of ten new diterpenoids, with compound 1 and secospatanes 5 and 10 showing significant inhibitory effects in anti-inflammatory assays. These compounds have potential biomedical applications in inflammation-related research.
Article
Biochemistry & Molecular Biology
Ting Zhao, Xuan Zhang, Xu-Hua Nong, Xue-Ming Zhou, Ru-Ru Chai, Xiao-Bao Li, Guang-Ying Chen
Summary: Four previously undescribed highly oxygenated diterpenoids, named zeylleucapenoids A-D, were isolated from Leucas zeylanica and their structures were elucidated via NMR experiments. Compound 1's absolute configuration was determined by theoretical ECD calculations and X-ray crystallographic analysis, while compounds 2-4's configurations were assigned using theoretical ORD calculations. These compounds were tested for anti-inflammatory activity and compound 4 showed significant efficacy in inhibiting the production of nitric oxide. Further experiments demonstrated its inhibitory effect on pro-inflammatory cytokines and its non-toxic activity. Molecular docking analysis suggested the possible mechanism of action through binding to targets via hydrogen and hydrophobic bond interactions.
Article
Biochemistry & Molecular Biology
Junhao Huang, Baichun Hu, Ziqi Xu, Yunxia Ye, Huibin Wang, Shuxiang Wang, Zhilong Liu, Jian Wang
Summary: This study investigates the major features of PDE9A and PDE10A using computational methods, revealing the crucial residues for inhibitor binding affinity and selectivity. It is found that PDE10A selective inhibitors require interactions with more conservative residues compared to PDE9A. This study provides valuable insights for the design of selective inhibitors targeting PDE9A and PDE10A.
JOURNAL OF MOLECULAR MODELING
(2022)
Article
Chemistry, Physical
Zhuo Zhang, Jun Xie, Ningli Shan, Hao Wang, Baichun Hu, Jian Wang, Haotian Zhang, Chao Ma
Summary: This study identified thiamphenicol (TAP) as a potential inhibitor of neutrophil elastase (NE) through virtual screening and experimental validation. In a mouse model of acute lung injury (ALI), TAP was found to improve symptoms without causing the side effects associated with glucocorticoids.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Cell Biology
Zhiwei Wang, Baichun Hu, Yu An, Jian Wang
Summary: The study revealed that the D835V mutation in FLT3 caused conformational changes in the A-loop, primarily at PHE-830, affecting drug resistance. These findings suggest that the structural impact of the D835V mutation should be considered when designing novel drugs to overcome resistance.
OXIDATIVE MEDICINE AND CELLULAR LONGEVITY
(2022)
Article
Chemistry, Medicinal
Xincheng Lin, Jiawei Cheng, Yuming Wu, Yaoliang Zhang, Hailun Jiang, Jian Wang, Xuejun Wang, Maosheng Cheng
Summary: In this study, a potential covalent inhibitor of NS2B-NS3 was discovered through chemical modification and showed promising anti-DENV activity. The findings provide valuable insights for drug discovery against dengue virus.
ACS MEDICINAL CHEMISTRY LETTERS
(2022)
Article
Agriculture, Multidisciplinary
Yu Chen, Lizhen Lin, Chunhong Yang, Tao Li, Yuan Li, Jian Wang, Yanling Wu, Yuqing Zhao, Guangyue Su
Summary: The study found that ginsenoside 25-hydroxy protopanaxadiol (AD-2) from ginseng has anti-hepatic fibrosis effects. It inhibits cell activation and improves liver injury and fibrosis. AD-2 also regulates the expression of related genes and the vitamin D/receptor axis.
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
(2023)
Article
Chemistry, Medicinal
Jie Gao, Yaoliang Zhang, Lin Yu, Yuejuan Li, Shumin Liao, Jian Wang, Lijie Guan
Summary: Rice blast, caused by Magnaporthe oryzae, greatly impacts rice yield and quality. Isobavachalcone (IBC), a botanical fungicide, has demonstrated effective control of rice blast in field applications. Through differential protein analysis, Enolase 1 (ENO1) was identified as the most significantly down-regulated protein after treatment with IBC. In vitro experiments showed that IBC reduced the enzymatic activity of ENO1 in a time-dependent manner. Structural modeling and molecular dynamics simulations revealed that IBC interacts with specific residues of ENO1. These findings suggest that ENO1 could serve as a potential target for developing novel and effective fungicides against M. oryzae.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)
Article
Chemistry, Medicinal
Ying Wang, Huan Wang, Yupeng Zhang, Feng Xu, Jian Wang, Fengjiao Zhang
Summary: This study utilized a computational strategy to investigate the cleavage events of Nattokinase (NK) and identified thrombin as a novel biological substrate of NK. This discovery expands our understanding of the comprehensive antithrombus mechanism of NK and provides support for the development of feature drugs.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2022)
Article
Chemistry, Medicinal
Jianping Mao, Dong Wang, Ping Xu, Ying Wang, Haoyu Zhang, Shiyu Wang, Feng Xu, Jian Wang, Fengjiao Zhang
Summary: This study revealed the role of CYP1B1 in Taxol resistance and cancer migration/invasion, and also contributed to the discovery of CYP1B1-targeted anticancer drugs.
JOURNAL OF MEDICINAL CHEMISTRY
(2022)
Article
Chemistry, Physical
Ming Song, Hongxiang Zhu, Jian Wang, Weizhuo Xu, Wei Xu
Summary: Seven strains of filamentous fungi were screened for their biotransformation abilities, and Cunninghamella blakesleeana 3.970 exhibited the best result. The most optimal culture media were identified for subsequent research, and the optimum biotransformation conditions were determined using orthogonal optimization. One major metabolite, O-demethylation rabeprazole sulfide, was detected with a transformation rate of 72.4% when the substrate concentration was 3 g/L.
Article
Biology
Shizun Wang, Jiasi Luan, Lu Chen, Haihan Liu, Weixia Li, Jian Wang
Summary: Multiple studies have confirmed the potential of the Pks13-TE domain as a target for tuberculosis drug development. However, the lead compound currently in development for this domain has significant cardiac toxicity issues. In this study, computational chemical biology techniques were used to gain a detailed understanding of the Pks13-TE domain binding site, providing valuable insights for the discovery of next-generation Pks13-TE inhibitors without similar prior studies.
COMPUTATIONAL BIOLOGY AND CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Haoyu Zhang, Ping Xu, Ting Wang, Shiyu Wang, Weixia Li, Jianping Mao, Jian Wang, Fengjiao Zhang, Maosheng Cheng
Summary: In this study, a highly potent and selective CYP1B1 inhibitor C9 was obtained by structural modification, with an inhibitory activity of 2.7 nM against CYP1B1, and more than 37037 and 7407 fold selectivity over CYP1A1 and 1A2, respectively. Furthermore, C9 effectively restored the sensitivity of Taxol to A549/Taxol cells and inhibited cell migration. Molecular docking and molecular dynamics simulations showed that C9 formed necessary interactions in binding to CYP1B1 and could remain relatively stable.
NEW JOURNAL OF CHEMISTRY
(2023)
Article
Chemistry, Medicinal
Jianping Mao, Dong Wang, Ping Xu, Ying Wang, Haoyu Zhang, Shiyu Wang, Feng Xu, Jian Wang, Fengjiao Zhang
Summary: The overexpression of CYP1B1 in Taxol-resistant cells and its correlation with AKT/ERK1/2 and focal adhesion pathways suggest its important role in drug resistance and cancer migration/invasion. The novel CYP1B1-selective inhibitors show potential in reversing Taxol resistance and inhibiting cell migration/invasion.
JOURNAL OF MEDICINAL CHEMISTRY
(2022)
Article
Chemistry, Physical
Lu Chen, Baichun Hu, Hanxun Wang, Weixia Li, Shizun Wang, Jiasi Luan, Haihan Liu, Jian Wang, Maosheng Cheng
Summary: Structures of muscarinic acetylcholine receptors and the high degree of homology among their residues make it difficult to achieve subtype selectivity and avoid side effects. This study uses in silico strategies to reveal the selectivity mechanism against M4/5, including the crucial molecular interactions and the role of solvent in inhibitory selectivity. Furthermore, the study provides a basis for designing subsequent M4/5 selective antagonists.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Weixia Li, Baichun Hu, Haihan Liu, Jiasi Luan, Lu Chen, Shizun Wang, Liye Fan, Jian Wang
Summary: Adenosine A(1) receptor and adenosine A(2A) receptor play different roles in regulating arteriolar pressure and urine flow as well as relieving neurodegenerative disorders. Understanding their selective inhibition mechanisms is crucial for the rational design of selective inhibitors.
NEW JOURNAL OF CHEMISTRY
(2022)
Article
Chemistry, Physical
Jiasi Luan, Baichun Hu, Shizhun Wang, Haihan Liu, Shuaizhong Lu, Weixia Li, Xizhe Sun, Jiyue Shi, Jian Wang
Summary: The BCL-XL protein, a member of the anti-apoptotic subfamily of the BCL-2 protein family, is a promising target for anti-tumor drug research. This study investigated the selective mechanism of BCL-XL/2 inhibition using computational methods and identified the significant impact of specific residues on the inhibitory selectivity. These findings provide useful references for the rational design of BCL-XL/2 selective inhibitors with better affinity.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)