Cargando…

Discovery of Novel Chinese Medicine Compounds Targeting 3CL Protease by Virtual Screening and Molecular Dynamics Simulation

The transmission and infectivity of COVID-19 have caused a pandemic that has lasted for several years. This is due to the constantly changing variants and subvariants that have evolved rapidly from SARS-CoV-2. To discover drugs with therapeutic potential for COVID-19, we focused on the 3CL protease...

Descripción completa

Detalles Bibliográficos
Autores principales:	Cheng, Jin, Hao, Yixuan, Shi, Qin, Hou, Guanyu, Wang, Yanan, Wang, Yong, Xiao, Wen, Othman, Joseph, Qi, Junnan, Wang, Yuanqiang, Chen, Yan, Yu, Guanghua
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2023
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9921503/ https://www.ncbi.nlm.nih.gov/pubmed/36770604 http://dx.doi.org/10.3390/molecules28030937

Ejemplares similares

PD-1-Targeted Discovery of Peptide Inhibitors by Virtual Screening, Molecular Dynamics Simulation, and Surface Plasmon Resonance
por: Wang, Yuanqiang, et al.
Publicado: (2019)

Evaluation of metal‐conjugated compounds as inhibitors of 3CL protease of SARS‐CoV
por: Hsu, John T.-A., et al.
Publicado: (2004)

Lead compounds for the development of SARS-CoV-2 3CL protease inhibitors
por: Iketani, Sho, et al.
Publicado: (2020)

Lead compounds for the development of SARS-CoV-2 3CL protease inhibitors
por: Iketani, Sho, et al.
Publicado: (2021)

Discovery of novel SARS-CoV-2 3CL protease covalent inhibitors using deep learning-based screen
por: Wang, Liying, et al.
Publicado: (2022)

Chinese virtual simulation golden course: A case report
por: Wang, Hui, et al.
Publicado: (2023)

Screening potential FDA-approved inhibitors of the SARS-CoV-2 major protease 3CL(pro) through high-throughput virtual screening and molecular dynamics simulation
por: Liu, Wen-Shan, et al.
Publicado: (2021)

Hybrid Approach to Identifying Druglikeness Leading Compounds against COVID-19 3CL Protease
por: Aqeel, Imra, et al.
Publicado: (2022)

In-silico approaches for identification of compounds inhibiting SARS-CoV-2 3CL protease
por: Zeyaullah, Md., et al.
Publicado: (2023)

A Discovery Strategy for Active Compounds of Chinese Medicine Based on the Prediction Model of Compound-Disease Relationship
por: Huo, Mengqi, et al.
Publicado: (2022)

In silico screening of potential compounds from begonia genus as 3CL protease (3Cl pro) SARS-CoV-2 inhibitors
por: Maulana, Saipul, et al.
Publicado: (2023)

In silico identification of natural compounds against SARS-CoV-2 main protease from Chinese herbal medicines
por: Kuang, Yi, et al.
Publicado: (2023)

In silico screening-based discovery of novel covalent inhibitors of the SARS-CoV-2 3CL protease
por: Xiong, Muya, et al.
Publicado: (2022)

Author Correction: Lead compounds for the development of SARS-CoV-2 3CL protease inhibitors
por: Iketani, Sho, et al.
Publicado: (2021)

Drug-likeness analysis of traditional Chinese medicines: 2. Characterization of scaffold architectures for drug-like compounds, non-drug-like compounds, and natural compounds from traditional Chinese medicines
por: Tian, Sheng, et al.
Publicado: (2013)

Drug-likeness analysis of traditional Chinese medicines: 1. property distributions of drug-like compounds, non-drug-like compounds and natural compounds from traditional Chinese medicines
por: Shen, Mingyun, et al.
Publicado: (2012)

Discovery of new Schistosoma mansoni aspartyl protease inhibitors by structure-based virtual screening
por: Gomes, Bárbara Figueira, et al.
Publicado: (2023)

Experimental and Theoretical Study on the Synergistic Inhibition Effect of Pyridine Derivatives and Sulfur-Containing Compounds on the Corrosion of Carbon Steel in CO(2)-Saturated 3.5 wt.% NaCl Solution
por: Tang, Junlei, et al.
Publicado: (2018)

The traditional Chinese medicine and non-small cell lung cancer: from a gut microbiome perspective
por: Wang, Xuelin, et al.
Publicado: (2023)

Discovery of genistein derivatives as potential SARS-CoV-2 main protease inhibitors by virtual screening, molecular dynamics simulations and ADMET analysis
por: Liu, Jiawei, et al.
Publicado: (2022)

Discovery of novel bicyclic[3.3.0]proline peptidyl α-ketoamides as potent 3CL-protease inhibitors for SARS-CoV-2
por: Chen, Xiaoxin, et al.
Publicado: (2023)

Discovery of a Natural Syk Inhibitor from Chinese Medicine through a Docking-Based Virtual Screening and Biological Assay Study
por: Wang, Xing, et al.
Publicado: (2018)

Plant Products as Inhibitors of Coronavirus 3CL Protease
por: Mandal, Anirban, et al.
Publicado: (2021)

Tomatidine inhibits porcine epidemic diarrhea virus replication by targeting 3CL protease
por: Wang, Pengcheng, et al.
Publicado: (2020)

Virtual high throughput screening: Potential inhibitors for SARS-CoV-2 PL(PRO) and 3CL(PRO) proteases
por: Jade, Dhananjay, et al.
Publicado: (2021)

Discovery of Camellia sinensis catechins as SARS-CoV-2 3CL protease inhibitors through molecular docking, intra and extra cellular assays
por: Liu, Shi-Yu, et al.
Publicado: (2022)

Discovery of Potential Flavonoid Inhibitors Against COVID-19 3CL Proteinase Based on Virtual Screening Strategy
por: Xu, Zhongren, et al.
Publicado: (2020)

Mechanism of the Maturation Process of SARS-CoV 3CL Protease
por: Hsu, Min-Feng, et al.
Publicado: (2005)

Potential Inhibitors for Novel Coronavirus Protease Identified by Virtual Screening of 606 Million Compounds
por: Fischer, André, et al.
Publicado: (2020)

Virtual Screening of Chemical Compounds for Discovery of Complement C3 Ligands
por: Mohan, Rohith R., et al.
Publicado: (2018)

In silico and in vitro analysis of small molecules and natural compounds targeting the 3CL protease of feline infectious peritonitis virus
por: Theerawatanasirikul, Sirin, et al.
Publicado: (2020)

Prediction Methods of Herbal Compounds in Chinese Medicinal Herbs
por: Han, Ke, et al.
Publicado: (2018)

Inhibition of SARS-CoV 3CL protease by flavonoids
por: Jo, Seri, et al.
Publicado: (2019)

Computational investigation of drug bank compounds against 3C-like protease (3CL(pro)) of SARS-CoV-2 using deep learning and molecular dynamics simulation
por: Joshi, Tushar, et al.
Publicado: (2021)

Traditional Chinese Medicine Compound-Loaded Materials in Bone Regeneration
por: Shi, Guiwen, et al.
Publicado: (2022)

Pharmacophore-Based Virtual Screening Toward the Discovery of Novel Anti-echinococcal Compounds
por: Liu, Congshan, et al.
Publicado: (2020)

Recent progress in the discovery of inhibitors targeting coronavirus proteases
por: Wang, Haofeng, et al.
Publicado: (2016)

Structural-based virtual screening and in vitro assays for small molecules inhibiting the feline coronavirus 3CL protease as a surrogate platform for coronaviruses
por: Theerawatanasirikul, Sirin, et al.
Publicado: (2020)

Identification of Potential Inhibitors of 3CL Protease of SARS-CoV-2 From ZINC Database by Molecular Docking-Based Virtual Screening
por: Abdusalam, Ashraf Ahmed Ali, et al.
Publicado: (2020)

Repurposing approved drugs as potential inhibitors of 3CL-protease of SARS-CoV-2: Virtual screening and structure based drug design
por: Meyer-Almes, Franz-Josef
Publicado: (2020)

Cannot write session to /tmp/vufind_sessions/sess_3bm8ib16pkgnbe2vs9hgbsn6ga