Virtual screening ADMET prediction and dynamics simulation of potentialcompounds targeting the main protease of SARS-CoV-2

机译：虚拟筛选呼应预测和动态模拟潜力靶向SARS-COV-2的主要蛋白酶的化合物

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期刊名称 Taylor Francis Public Health Emergency Collection
作者
Rohitash Yadav; Mohammed Imran; Puneet Dhamija; Dheeraj Kumar Chaurasia; Shailendra Handu;
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作者单位

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年(卷),期 -1(-1),-1
年度 -1
页码 -1
总页数 16
原文格式 PDF
正文语种
中图分类精神病学;
关键词
Main protease; COVID-19; SARS CoV-2; docking; molecular dynamics simulation;

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专利

1. Discovery of potent inhibitors for SARS-CoV-2's main protease by ligand-based/structure-based virtual screening, MD simulations, and binding energy calculations [J] . Abu-Saleh Abd Al-Aziz A., Awad Ibrahim E., Yadav Arpita, Physical chemistry chemical physics: PCCP . 2020,第40期

机译：基于配体的/结构的虚拟筛选，MD模拟和结合能量计算，发现SARS-COV-2主要蛋白酶有效抑制剂的发现和绑定能量计算
2. Identification of novel PPARα/γ dual agonists by virtual screening, ADMET prediction and molecular dynamics simulations [J] . Xin Liu, Zhi Jing, Wen-Qing Jia, Journal of Biomolecular Structure and Dynamics . 2018,第11a12期

机译：虚拟筛选，探险预测和分子动力学模拟识别新的PPARα/γ双激动剂
3. 1,2,4 triazolo[1,5-a] pyrimidin-7-ones as novel SARS-CoV-2 Main protease inhibitors: In silico screening and molecular dynamics simulation of potential COVID-19 drug candidates [J] . Kuppuswamy Kavitha, Subramaniam Sivakumar, Balasubramanian Ramesh Biophysical Chemistry: An International Journal Devoted to the Physical Chemistry of Biological Phenomena . 2020,第1期

机译：1,2,4三唑[1,5-A]嘧啶-7-作为新型SARS-COV-2主要蛋白酶抑制剂：在硅筛选和潜在的Covid-19毒品候选的分子动力学模拟
4. Generating Novel Compounds Targeting SARS-CoV-2 Main Protease Based on Imbalanced Dataset [C] . Fan Hu, Dongqi Wang, Yishen Hu, IEEE International Conference on Bioinformatics and Biomedicine . 2020

机译：基于不平衡数据集产生靶向SARS-COV-2主要蛋白酶的新化合物
5. 1alpha,25-dihydroxyvitamin D3 Agonist and Histone Deacetylase Inhibitor Bifunctional Ligand Discovery Virtual Docking, Synthesis, Fluorescence Polarization-Based Screening, and Molecular Dynamics Simulations . [D] . Burger, Melanie C. 2011

机译：1alpha，25-dihydroxyvitamin D3激动剂和组蛋白脱乙酰基酶抑制剂双功能配体的发现虚拟对接，合成，基于荧光偏振的筛选和分子动力学模拟。
6. Protein reliability analysis and virtual screening of natural inhibitors for SARS-CoV-2 main protease (Mpro) through docking molecular mechanic dynamic and ADMET profiling [O] . Karina Kapusta, Supratik Kar, Jasmine T. Collins, -1

机译：通过对接分子机械和动态的SARS-COV-2主要蛋白酶（MPRO）的蛋白质可靠性分析和天然抑制剂的虚拟筛选
7. Targeting SARS-CoV-2 main protease: structure based virtual screening, in silico ADMET studies and molecular dynamics simulation for identification of potential inhibitors [O] . Ankit Uniyal, Manoj Kumar Mahapatra, Vinod Tiwari, 2020

机译：靶向SARS-COV-2主要蛋白酶：基于结构的虚拟筛选，在Silico备注研究和分子动力学模拟中，用于鉴定潜在抑制剂
8. Insights into the Structural Function of the Complex of HIV-1 Protease with TMC-126: Molecular Dynamics Simulations and Free-Energy Calculations. [R] . Li, D., Han, J. G., Chen, H., 2012

机译：用TmC-126对HIV-1蛋白酶复合物的结构功能的见解：分子动力学模拟和自由能计算。

Virtual screening ADMET prediction and dynamics simulation of potentialcompounds targeting the main protease of SARS-CoV-2

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