Cargando…

Identification of Drug Combination Therapies for SARS-CoV-2: A Molecular Dynamics Simulations Approach

PURPOSE: The development of effective treatments for coronavirus infectious disease 19 (COVID-19) caused by SARS-Coronavirus-2 was hindered by the little data available about this virus at the start of the pandemic. Drug repurposing provides a good strategy to explore approved drugs’ possible SARS-C...

Descripción completa

Detalles Bibliográficos
Autores principales:	Abdel-Halim, Heba, Hajar, Malak, Hasouneh, Luma, Abdelmalek, Suzanne M A
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Dove 2022
Materias:	Original Research
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9469804/ https://www.ncbi.nlm.nih.gov/pubmed/36110398 http://dx.doi.org/10.2147/DDDT.S366423

Ejemplares similares

Drug repurposing for identification of potential spike inhibitors for SARS-CoV-2 using molecular docking and molecular dynamics simulations
por: Lazniewski, Michal, et al.
Publicado: (2022)

In silico prediction of potential inhibitors for SARS-CoV-2 Omicron variant using molecular docking and dynamics simulation-based drug repurposing
por: Mohamed, Eslam A. R., et al.
Publicado: (2023)

Identification of natural compounds as SARS-CoV-2 inhibitors via molecular docking and molecular dynamic simulation
por: Han, Tiantian, et al.
Publicado: (2023)

Drug binding dynamics of the dimeric SARS-CoV-2 main protease, determined by molecular dynamics simulation
por: Komatsu, Teruhisa S., et al.
Publicado: (2020)

Identification of natural compounds as potent inhibitors of SARS-CoV-2 main protease using combined docking and molecular dynamics simulations
por: Jairajpuri, Deeba Shamim, et al.
Publicado: (2021)

Simulations of the spike: molecular dynamics and SARS-CoV-2
por: Pedebos, Conrado, et al.
Publicado: (2022)

In Silico Prediction of Novel Inhibitors of SARS-CoV-2 Main Protease through Structure-Based Virtual Screening and Molecular Dynamic Simulation
por: Halim, Sobia Ahsan, et al.
Publicado: (2021)

Identification of natural compounds targeting SARS-CoV-2 Mpro by virtual screening and molecular dynamics simulations
por: Zhang, Chuanming, et al.
Publicado: (2022)

Identification of Food Compounds as inhibitors of SARS-CoV-2 main protease using molecular docking and molecular dynamics simulations
por: Masand, Vijay H., et al.
Publicado: (2021)

In-Silico Screening and Molecular Dynamics Simulation of Drug Bank Experimental Compounds against SARS-CoV-2
por: Alturki, Norah A., et al.
Publicado: (2022)

Identification of tuna protein-derived peptides as potent SARS-CoV-2 inhibitors via molecular docking and molecular dynamic simulation
por: Yu, Zhipeng, et al.
Publicado: (2021)

Dynamic properties of SARS-CoV and SARS-CoV-2 RNA-dependent RNA polymerases studied by molecular dynamics simulations
por: Itoh, Satoru G., et al.
Publicado: (2021)

A review of SARS-CoV-2 drug repurposing: databases and machine learning models
por: Elkashlan, Marim, et al.
Publicado: (2023)

Identification of E484K and other novel SARS-COV-2 variants from the Kingdom of Bahrain
por: Bindayna, Khalid Mubarak, et al.
Publicado: (2021)

Deep learning-based molecular dynamics simulation for structure-based drug design against SARS-CoV-2
por: Sun, Yao, et al.
Publicado: (2022)

Virtual screening and molecular dynamics simulation for identification of natural antiviral agents targeting SARS-CoV-2 NSP10
por: Zhao, Huilin, et al.
Publicado: (2022)

Dynamical Nonequilibrium Molecular Dynamics Simulations Identify Allosteric Sites and Positions Associated with Drug Resistance in the SARS-CoV-2 Main Protease
por: Chan, H. T. Henry, et al.
Publicado: (2023)

Molecular dynamics simulations and drug discovery
por: Durrant, Jacob D, et al.
Publicado: (2011)

Structural, Dynamical, and Entropic Differences between SARS-CoV and SARS-CoV-2 s2m Elements Using Molecular Dynamics Simulations
por: Kensinger, Adam H., et al.
Publicado: (2022)

Identification of Natural Inhibitors Against SARS-CoV-2 Drugable Targets Using Molecular Docking, Molecular Dynamics Simulation, and MM-PBSA Approach
por: Kushwaha, Prem Prakash, et al.
Publicado: (2021)

Prediction of Deleterious Non-synonymous SNPs of Human STK11 Gene by Combining Algorithms, Molecular Docking, and Molecular Dynamics Simulation
por: Islam, Md. Jahirul, et al.
Publicado: (2019)

Identification of a novel inhibitor of SARS-CoV-2 3CL-PRO through virtual screening and molecular dynamics simulation
por: Bepari, Asim Kumar, et al.
Publicado: (2021)

Identification of Potential Lead Compounds Targeting Novel Druggable Cavity of SARS-CoV-2 Spike Trimer by Molecular Dynamics Simulations
por: Zhao, Yizhen, et al.
Publicado: (2023)

In silico drug repurposing carvedilol and its metabolites against SARS-CoV-2 infection using molecular docking and molecular dynamic simulation approaches
por: Zhang, Chunye, et al.
Publicado: (2023)

Investigating SARS-CoV-2 Orf7B Homodimerization by Molecular Dynamics Simulations
por: Hsieh, Min-Kang, et al.
Publicado: (2021)

Molecular dynamics simulations of the flexibility and inhibition of SARS-CoV-2 NSP 13 helicase
por: Raubenolt, Bryan A., et al.
Publicado: (2022)

Molecular Dynamics Simulations of Adsorption of SARS-CoV-2 Spike Protein on Polystyrene Surface
por: Sahihi, Mehdi, et al.
Publicado: (2022)

Molecular docking and dynamics simulation of main protease of SARS-CoV-2 with naproxen derivative
por: K Hussein, Rageh, et al.
Publicado: (2023)

High-Affinity Antibodies Designing of SARS-CoV-2 Based on Molecular Dynamics Simulations
por: Tian, Zihui, et al.
Publicado: (2022)

High-Performance Drug Discovery: Computational Screening by Combining Docking and Molecular Dynamics Simulations
por: Okimoto, Noriaki, et al.
Publicado: (2009)

Identification of Anti-SARS-CoV-2 Compounds from Food Using QSAR-Based Virtual Screening, Molecular Docking, and Molecular Dynamics Simulation Analysis
por: Zaki, Magdi E. A., et al.
Publicado: (2021)

The future of molecular dynamics simulations in drug discovery
por: Borhani, David W., et al.
Publicado: (2011)

In Silico Identification and Analysis of Potentially Bioactive Antiviral Phytochemicals against SARS-CoV-2: A Molecular Docking and Dynamics Simulation Approach
por: Halder, Sajal Kumar, et al.
Publicado: (2023)

Structural and molecular basis of the interaction mechanism of selected drugs towards multiple targets of SARS-CoV-2 by molecular docking and dynamic simulation studies- deciphering the scope of repurposed drugs
por: Skariyachan, Sinosh, et al.
Publicado: (2020)

Structural differences in 3C-like protease (Mpro) from SARS-CoV and SARS-CoV-2: molecular insights revealed by Molecular Dynamics Simulations
por: Parmar, Meet, et al.
Publicado: (2022)

An Analysis Based on Molecular Docking and Molecular Dynamics Simulation Study of Bromelain as Anti-SARS-CoV-2 Variants
por: Tallei, Trina Ekawati, et al.
Publicado: (2021)

Hunting the main protease of SARS-CoV-2 by plitidepsin: Molecular docking and temperature-dependent molecular dynamics simulations
por: Vishvakarma, Vijay Kumar, et al.
Publicado: (2021)

Drug repurposing for SARS-CoV-2 main protease: Molecular docking and molecular dynamics investigations
por: Omer, Samia E., et al.
Publicado: (2022)

In silico prediction of potential inhibitors for the main protease of SARS-CoV-2 using molecular docking and dynamics simulation based drug-repurposing
por: Kumar, Yogesh, et al.
Publicado: (2020)

Drug repurposing against SARS-CoV-2 receptor binding domain using ensemble-based virtual screening and molecular dynamics simulations
por: Kumar, Vikash, et al.
Publicado: (2021)

Cannot write session to /tmp/vufind_sessions/sess_h57b2c7f809643m44olib01kt8