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In silico prospective analysis of the medicinal plants activity on the CagA oncoprotein from Helicobacter pylori
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作者 Rafaela Viana Vieira Gabrielle Caroline Peiter +2 位作者 Fabrício Freire de Melo Ana Carla Zarpelon-Schutz Kádima Nayara Teixeira 《World Journal of Clinical Oncology》 2024年第5期653-663,共11页
BACKGROUND Colonization with Helicobacter pylori(H.pylori)has a strong correlation with gastric cancer,and the virulence factor CagA is implicated in carcinogenesis.Studies have been conducted using medicinal plants w... BACKGROUND Colonization with Helicobacter pylori(H.pylori)has a strong correlation with gastric cancer,and the virulence factor CagA is implicated in carcinogenesis.Studies have been conducted using medicinal plants with the aim of eliminating the pathogen;however,the possibility of blocking H.pylori-induced cell differentiation to prevent the onset and/or progression of tumors has not been addressed.This type of study is expensive and time-consuming,requiring in vitro and/or in vivo tests,which can be solved using bioinformatics.Therefore,prospective computational analyses were conducted to assess the feasibility of interaction between phenolic compounds from medicinal plants and the CagA oncoprotein.AIM To perform a computational prospecting of the interactions between phenolic compounds from medicinal plants and the CagA oncoprotein of H.pylori.METHODS In this in silico study,the structures of the phenolic compounds(ligands)kaempferol,myricetin,quercetin,ponciretin(flavonoids),and chlorogenic acid(phenolic acid)were selected from the PubChem database.These phenolic compounds were chosen based on previous studies that suggested medicinal plants as non-drug treatments to eliminate H.pylori infection.The three-dimensional structure model of the CagA oncoprotein of H.pylori(receptor)was obtained through molecular modeling using computational tools from the I-Tasser platform,employing the threading methodology.The primary sequence of CagA was sourced from GenBank(BAK52797.1).A screening was conducted to identify binding sites in the structure of the CagA oncoprotein that could potentially interact with the ligands,utilizing the GRaSP online platform.Both the ligands and receptor were prepared for molecular docking using AutoDock Tools 4(ADT)software,and the simulations were carried out using a combination of ADT and AutoDock Vina v.1.2.0 software.Two sets of simulations were performed:One involving the central region of CagA with phenolic compounds,and another involving the carboxy-terminus region of CagA with phenolic compounds.The receptor-ligand complexes were then analyzed using PyMol and BIOVIA Discovery Studio software.RESULTS The structure model obtained for the CagA oncoprotein exhibited high quality(C-score=0.09)and was validated using parameters from the MolProbity platform.The GRaSP online platform identified 24 residues(phenylalanine and leucine)as potential binding sites on the CagA oncoprotein.Molecular docking simulations were conducted with the three-dimensional model of the CagA oncoprotein.No complexes were observed in the simulations between the carboxy-terminus region of CagA and the phenolic compounds;however,all phenolic compounds interacted with the central region of the oncoprotein.Phenolic compounds and CagA exhibited significant affinity energy(-7.9 to-9.1 kcal/mol):CagA/kaempferol formed 28 chemical bonds,CagA/myricetin formed 18 chemical bonds,CagA/quercetin formed 16 chemical bonds,CagA/ponciretin formed 13 chemical bonds,and CagA/chlorogenic acid formed 17 chemical bonds.Although none of the phenolic compounds directly bound to the amino acid residues of the K-Xn-R-X-R membrane binding motif,all of them bound to residues,mostly positively or negatively charged,located near this region.CONCLUSION In silico,the tested phenolic compounds formed stable complexes with CagA.Therefore,they could be tested in vitro and/or in vivo to validate the findings,and to assess interference in CagA/cellular target interactions and in the oncogenic differentiation of gastric cells. 展开更多
关键词 CagA oncoprotein Phenolic compounds Helicobacter pylori In silico analyses Medicinal plants Prospective analysis
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The Research Progress and Prospect Analysis of Germ-Remaining Rice Whitener 被引量:2
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作者 WAN Zhihua XIA Jiqing KANG Defu 《Journal of Northeast Agricultural University(English Edition)》 CAS 2008年第2期84-87,共4页
In this paper, the backdrop and significance of the research of germ-remaining rice whitener firstly were expatiated. Then, the study progress in China and overseas was summarized. Lastly, the research prospect of thi... In this paper, the backdrop and significance of the research of germ-remaining rice whitener firstly were expatiated. Then, the study progress in China and overseas was summarized. Lastly, the research prospect of this kind of whitener in China was analyzed. It is hoped that it can coach the design of germ-remaining rice whitener. 展开更多
关键词 germ-remaining rice whitening technics research progress prospect analysis
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Analysis on Prospecting Potential of Tungsten Polymetallic Ore in Haergeng of Gonghe County, Qinghai Province
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作者 LI Peng ZHOU Ting YIN Minghui 《Acta Geologica Sinica(English Edition)》 SCIE CAS CSCD 2017年第S1期179-180,共2页
The discovery of Gonghe County Haergeng tungsten polymetallic deposit is one of the most important tungsten deposits discovered in Qinghai Province in recent years.It has important theoretical and practicalsignificanc... The discovery of Gonghe County Haergeng tungsten polymetallic deposit is one of the most important tungsten deposits discovered in Qinghai Province in recent years.It has important theoretical and practicalsignificance.1 Regional geological background The research area lies in the northwest edge of 展开更多
关键词 area Qinghai Province analysis on Prospecting Potential of Tungsten Polymetallic Ore in Haergeng of Gonghe County
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A New and Nontraditional Method to Locate Concealed Mineral Resources—Geogas Prospecting from Nuclear Analysis and Accumulation Sampling
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《Journal of Earth Science》 SCIE CAS CSCD 2000年第2期25-25,共1页
关键词 A New and Nontraditional Method to Locate Concealed Mineral Resources Geogas Prospecting from Nuclear analysis and Accumulation Sampling
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Sentiment Analysis Research Status and Prospect
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作者 鹿鹏 《环球市场信息导报》 2017年第22期45-46,共2页
With the flourishing development of internet,reading-mode of internet has been dramatically switched to interactive mode.How to conduct analysis and computation with interactive text resources has consequently become ... With the flourishing development of internet,reading-mode of internet has been dramatically switched to interactive mode.How to conduct analysis and computation with interactive text resources has consequently become the concern for researchers.This paper depicted the definition and fundamentals of sentiment analysis,comprehensively analysed and 展开更多
关键词 Sentiment analysis Research Status and Prospect
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