检索结果-南通市图书馆

Potential treatment with Chinese and Western medicine targeting NSP14 of SARS-CoV-2

Journal of Pharmaceutical Analysis 2021年第3期11卷 272-277页

作者： Chao Liu Xiaoxiao Zhu Yiyao Lu Xianqin Zhang Xu Jia Tai Yang Non-coding RNA and Drug Discovery Key Laboratory of Sichuan Province Chengdu Medical CollegeChengduSichuan610500China Basic Medical School Chengdu Medical CollegeChengduSichuan610500China School of Pharmacy Chengdu Medical CollegeChengduSichuan610500China

The outbreak of coronavirus disease 2019(COVID-19)caused by severe acute respiratory syndrome coronavirus 2(SARS-CoV-2)is a serious global health *** raises an urgent need for the development of effective drugs against the deadly ***-CoV-2 non-structural protein 14(NSP14)carrying RNA cap guanine N7-methyltransferase and 30-50 exoribonuclease activities could be a potential drug target for ***14 of SARS-CoV-2 shares 98.7%of similarity with the one(PDB 5NFY)of acute respiratory syndrome(SARS)by ***,the SARS-CoV-2 NSP14 structures were modelled by Modeller 9.18 using SARS NSP14(PDB 5NFY)as template for virtual *** on the docking score from AutoDock Vina1.1.2,18 small molecule drugs were selected for further *** on the 5 ns MD simulation trajectory,binding free energy(DG)was calculated by MM/GBSA *** calculated binding free energies of Saquinavir,Hypericin,Baicalein and Bromocriptine for the N-terminus of the homology model wereà37.2711±3.2160,à30.1746±3.1914,à23.8953±4.4800,andà34.1350±4.3683 kcal/mol,respectively,while the calculated binding free energies wereà60.2757±4.7708,à30.9955±2.9975,à46.3099±3.5689,andà59.8104±3.5389 kcal/mol,respectively,when binding to the ***,the compounds including Saquinavir,Hypericin,Baicalein and Bromocriptine could bind to the N-terminus and C-terminus of the homology model of the SARS-CoV-2 NSP14,providing a candidate drug against SARS-CoV-2 for further study.

关键词： SARS-CoV-2 Nonstructural protein 14(NSP14) zinc database Drug docking

来源：

维普期刊数据库

同方期刊数据库评论

在线全文

学校读者我要写书评

暂无评论

Functional analysis and screening small molecules to RpfF protein in Xanthomonas oryzae involved in rice bacterial blight disease

引用

Journal of Integrative Agriculture 2020年第3期19卷 735-747页

作者： Mundla Srilatha Naina Patyal Madhu Sudhana Saddala Department of Biotechnology Sri Venkateswara UniversityTirupati 517502India Department of Bioinformatics and Computational Biology Central University of Himachal PradeshKangra 176206India Mason Eye Institute University of Missouri School of MedicineColumbia 65202USA

Xanthomonas oryzae ***(Xoo) is an important rice *** is a vascular pathogen entering the plant via the hydathodes causing rice bacterial *** has been known that most regulation of pathogenicity factor F(RpfF) genes in Xanthomonas regulates virulence in response to the diffusible signal factor(DSF).The RpfF recognized as an attractive drug target in bacterial rice blight *** this study,we performed the gene-gene interaction of RpfF and pathway functional analysis.3 D structure of RpfF protein was predicted using a homology modelling tool Swiss-Model and refined by molecular dynamics(MD) *** refined model protein was predicted structural assessment using various tools such as PROCHECK,ERRAT,and VERIFY-3 *** have collected 2 500 rifampicin analogues from zinc database by virtual *** screened compounds were docked into the active site of the RpfF protein using AutoDock Vina in PyRx Virtual Screening ***,docking result and in silico ADMET analysis described that the compounds zinc03056414,zinc03205310,zinc08673779,zinc09100848,zinc09729566,zinc11415953,zinc12810788,zinc24989313,zinc27441787 and zinc32739565 have best binding energies and less toxicity than reference *** study revealed that the active site residues such as HIS-118,HIS-147,THR-148,ARG-179,ASP-207,ARG-240 and THR-244 are key roles in the *** could be beneficial in the design of small molecule therapeutics or the treatment of rice bacterial blight disease.

关键词： RpfF virtual screening molecular dynamics docking zinc database

来源：

维普期刊数据库

同方期刊数据库评论

在线全文

学校读者我要写书评

暂无评论

欢迎您,

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

在线全文

在线全文

请选择保存的检索档案：

请选择收藏分类：

通借通还

欢迎您,

建议与咨询 留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

在线全文

在线全文

请选择保存的检索档案： 新增检索档案 确定 取消

请选择收藏分类： 新增自定义分类 确定 取消

通借通还

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

请选择保存的检索档案：

请选择收藏分类：