12 Works

Computational study of novel inhibitory molecule, 1-(4-((2S,3S)-3-amino-2-hydroxy-4-phenylbutyl)piperazin-1-yl)-3-phenylurea, with high potential to competitively block ATP binding to the RNA dependent RNA polymerase of SARS-CoV-2 virus

Prem Prakash Sharma, Sumit Kumar, Sukrit Srivastava, Mitul Srivastava, Babban Jee, Nikolay Yu. Gorobets, Dhruv Kumar, Mukesh Kumar, Shailendra Asthana, Peng Zhang, Poonam, Martin Zoltner & Brijesh Rathi
For coronaviruses, RNA-dependent RNA polymerase (RdRp) is an essential enzyme that catalyses the replication from RNA template and therefore remains an attractive therapeutic target for anti-COVID drug discovery. In the present study, we performed a comprehensive in silico screening for 16,776 potential molecules from recently established drug libraries based on two important pharmacophores (3-amino-4-phenylbutan-2-ol and piperazine). Based on initial assessment, 4042 molecules were obtained suitable as drug candidates, which were following Lipinski’s rule. Molecular docking...

Two types of immune infiltrating cells and six hub genes can predict the occurrence of myasthenia gravis in patients with thymoma

Ziyou Tao, Chao Lu, Shuai Gao, Peng Zhang, Yuan Chen, Yuanguo Wang, Zhaoyu Yang, Kai Xiong & Yuxin Liu
Thymoma is the most common primary mass in anterior mediastinum. Although associated with low malignancy, it is often accompanied by myasthenia gravis resulting in poor prognosis. Due to the dual factors of tumor immune tolerance and autoimmune reaction, it is urgent to understand the immune status of MG with thymoma. In this study, RNA sequencing data were obtained from the TCGA and GEO cohorts to identify differentially expressed messenger RNAs and infiltrated immune cells. A...

An application of waste algae biochar in aquaculture water to remove co-existed cadmium and PAHs and the corresponding mechanism

Qian Wang, Li Zhang, Yiqin Chen, Jie Yin & Juan-ying Li
Water quality in aquaculture farms is highly related to the quality of aquaculture products and the connected environment. Cadmium (Cd2+) and polycyclic aromatic hydrocarbons (PAHs) are two of the most common pollutants in the aquaculture water, while biochar derived from waste algae (Enteromorpha prolifera), namely BE, was applied in farms ponds to improve water quality. Firstly, the adverse environmental impact of BE was minor, while the concentrations of the heavy metal (Cd2+ in the present...

Alkaloids constituents from the roots of Phragmites australis (Cav.) Trin. ex Steud. with their cytotoxic activities

Ying Chen, Li Li, Li-Rui Jiang, Jia-Yin Tan, Li-Na Guo, Xiao-Li Wang, Wei Dong, Wen-Bao Wang, Ji-Kai Sun & Bo Song
Two new alkaloids, phranisines A–B (1–2), along with two known compounds, N-p-Coumaroyl serotonin (3) and N-p-coumaroyl-tryptamine (4), were isolated from the roots of Phragmites australis. The structures of 1–4 were established on the basis of extensive spectroscopic. The absolute configuration of compounds 1–2 were identified through quantum-chemical electronic circular dichroism (ECD) calculation compared with their experimental CD. All the isolated compounds were tested for their cytotoxic activities against HeLa and MCF-7 human cancer cell lines,...

Preparation and characterization of young Prunus persica fruit fraction and its anti-inflammatory effect on a transgenic zebrafish model

Xuanming Zhang, Lizhen Wang, Xiaobin Li, Shanshan Zhang, Hairong Hou, Mengqi Zhang, Qiuxia He & Kechun Liu
Young Prunus persica fruits (YPF) contain substances that are distinct from those found in the mature fruits. Response surface methodology was used to explore the influences of extraction conditions including ultrasonic time (X1), ethanol proportion (X2), liquid-to-solid ratio (X3) and temperature (X4) on UV-absorbing components from YPF. To purify the extract, the adsorption/desorption properties of 280 nm-absorbing components on AB-8 resin were investigated. A total of 11 metabolites (amino acids, glycosylated amino acids and phenolics)...

Two types of immune infiltrating cells and six hub genes can predict the occurrence of myasthenia gravis in patients with thymoma

Ziyou Tao, Chao Lu, Shuai Gao, Peng Zhang, Yuan Chen, Yuanguo Wang, Zhaoyu Yang, Kai Xiong & Yuxin Liu
Thymoma is the most common primary mass in anterior mediastinum. Although associated with low malignancy, it is often accompanied by myasthenia gravis resulting in poor prognosis. Due to the dual factors of tumor immune tolerance and autoimmune reaction, it is urgent to understand the immune status of MG with thymoma. In this study, RNA sequencing data were obtained from the TCGA and GEO cohorts to identify differentially expressed messenger RNAs and infiltrated immune cells. A...

An application of waste algae biochar in aquaculture water to remove co-existed cadmium and PAHs and the corresponding mechanism

Qian Wang, Li Zhang, Yiqin Chen, Jie Yin & Juan-ying Li
Water quality in aquaculture farms is highly related to the quality of aquaculture products and the connected environment. Cadmium (Cd2+) and polycyclic aromatic hydrocarbons (PAHs) are two of the most common pollutants in the aquaculture water, while biochar derived from waste algae (Enteromorpha prolifera), namely BE, was applied in farms ponds to improve water quality. Firstly, the adverse environmental impact of BE was minor, while the concentrations of the heavy metal (Cd2+ in the present...

HRM and CRAC in MxIRT1 act as iron sensors to determine MxIRT1 vesicle-PM fusion and metal transport

Song Tan, Xi Zhang, Qi Zhang, Yu-Meng Li, Peng Zhang & Li-Ping Yin
The IRON-REGULATED TRANSPORTER1 (IRT1) is critical for iron uptake in roots, and its exocytosis to the plasma membrane (PM) is regulated by detergent-resistant membranes. However, studies on IRT1 exocytosis and function in response to iron status are limited. Presently, we found that the histidine-rich motif (HRM) of MxIRT1 could bind to iron directly and HRM determined the delivery of MxIRT1 to the PM, after which the cholesterol recognition amino acid consensus (CRAC) motif-regulated MxIRT1 mediated...

HRM and CRAC in MxIRT1 act as iron sensors to determine MxIRT1 vesicle-PM fusion and metal transport

Song Tan, Xi Zhang, Qi Zhang, Yu-Meng Li, Peng Zhang & Li-Ping Yin
The IRON-REGULATED TRANSPORTER1 (IRT1) is critical for iron uptake in roots, and its exocytosis to the plasma membrane (PM) is regulated by detergent-resistant membranes. However, studies on IRT1 exocytosis and function in response to iron status are limited. Presently, we found that the histidine-rich motif (HRM) of MxIRT1 could bind to iron directly and HRM determined the delivery of MxIRT1 to the PM, after which the cholesterol recognition amino acid consensus (CRAC) motif-regulated MxIRT1 mediated...

Preparation and characterization of young Prunus persica fruit fraction and its anti-inflammatory effect on a transgenic zebrafish model

Xuanming Zhang, Lizhen Wang, Xiaobin Li, Shanshan Zhang, Hairong Hou, Mengqi Zhang, Qiuxia He & Kechun Liu
Young Prunus persica fruits (YPF) contain substances that are distinct from those found in the mature fruits. Response surface methodology was used to explore the influences of extraction conditions including ultrasonic time (X1), ethanol proportion (X2), liquid-to-solid ratio (X3) and temperature (X4) on UV-absorbing components from YPF. To purify the extract, the adsorption/desorption properties of 280 nm-absorbing components on AB-8 resin were investigated. A total of 11 metabolites (amino acids, glycosylated amino acids and phenolics)...

Alkaloids constituents from the roots of Phragmites australis (Cav.) Trin. ex Steud. with their cytotoxic activities

Ying Chen, Li Li, Li-Rui Jiang, Jia-Yin Tan, Li-Na Guo, Xiao-Li Wang, Wei Dong, Wen-Bao Wang, Ji-Kai Sun & Bo Song
Two new alkaloids, phranisines A–B (1–2), along with two known compounds, N-p-Coumaroyl serotonin (3) and N-p-coumaroyl-tryptamine (4), were isolated from the roots of Phragmites australis. The structures of 1–4 were established on the basis of extensive spectroscopic. The absolute configuration of compounds 1–2 were identified through quantum-chemical electronic circular dichroism (ECD) calculation compared with their experimental CD. All the isolated compounds were tested for their cytotoxic activities against HeLa and MCF-7 human cancer cell lines,...

Computational study of novel inhibitory molecule, 1-(4-((2S,3S)-3-amino-2-hydroxy-4-phenylbutyl)piperazin-1-yl)-3-phenylurea, with high potential to competitively block ATP binding to the RNA dependent RNA polymerase of SARS-CoV-2 virus

Prem Prakash Sharma, Sumit Kumar, Sukrit Srivastava, Mitul Srivastava, Babban Jee, Nikolay Yu. Gorobets, Dhruv Kumar, Mukesh Kumar, Shailendra Asthana, Peng Zhang, Poonam, Martin Zoltner & Brijesh Rathi
For coronaviruses, RNA-dependent RNA polymerase (RdRp) is an essential enzyme that catalyses the replication from RNA template and therefore remains an attractive therapeutic target for anti-COVID drug discovery. In the present study, we performed a comprehensive in silico screening for 16,776 potential molecules from recently established drug libraries based on two important pharmacophores (3-amino-4-phenylbutan-2-ol and piperazine). Based on initial assessment, 4042 molecules were obtained suitable as drug candidates, which were following Lipinski’s rule. Molecular docking...

Registration Year

  • 2021
    12

Resource Types

  • Text
    12

Affiliations

  • Huazhong University of Science and Technology
    12
  • Shandong Tumor Hospital
    12
  • Chinese Academy of Sciences
    11
  • Sichuan Agricultural University
    9
  • Chinese PLA General Hospital
    9
  • The University of Texas MD Anderson Cancer Center
    9
  • First Affiliated Hospital of Zhengzhou University
    9
  • Sun Yat-sen University
    8
  • Beijing Normal University
    8
  • Chinese Academy of Medical Sciences & Peking Union Medical College
    8