Cargando…

Identification of potential inhibitors of omicron variant of SARS-Cov-2 RBD based virtual screening, MD simulation, and DFT

Emergence of the SARS-CoV-2 Omicron variant of concern (VOC; B.1.1.529) resulted in a new peak of the COVID-19 pandemic, which called for development of effective therapeutics against the Omicron VOC. The receptor binding domain (RBD) of the spike protein, which is responsible for recognition and bi...

Descripción completa

Detalles Bibliográficos
Autores principales:	Lü, Xudong, Feng, Cuiyue, Lü, Ruijie, Wei, Xiyu, Fan, Shuai, Yan, Maocai, Zhu, Xiandui, Zhang, Zhifei, Yang, Zhaoyong
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Frontiers Media S.A. 2022
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9772825/ https://www.ncbi.nlm.nih.gov/pubmed/36569957 http://dx.doi.org/10.3389/fchem.2022.1063374

Ejemplares similares

DFT calculation and NMR data of novel aryloxymaleimides and the intermediates and transition states in the reaction
por: Yan, Maocai, et al.
Publicado: (2019)

Neohesperidin and spike RBD interaction in omicron and its sub-variants: In silico, structural and simulation studies
por: Singh, Jaikee Kumar, et al.
Publicado: (2023)

Neutralizing Potency of Prototype and Omicron RBD mRNA Vaccines Against Omicron Variant
por: Zang, Jinkai, et al.
Publicado: (2022)

Scanning the RBD-ACE2 molecular interactions in Omicron variant
por: Rath, Soumya Lipsa, et al.
Publicado: (2022)

Self-Assembly of Diamondoid Molecules and Derivatives (MD Simulations and DFT Calculations)
por: Xue, Yong, et al.
Publicado: (2010)

Blocking key mutated hotspot residues in the RBD of the omicron variant (B.1.1.529) with medicinal compounds to disrupt the RBD-hACE2 complex using molecular screening and simulation approaches
por: Khan, Abbas, et al.
Publicado: (2022)

Understanding structural and molecular properties of complexes of nucleobases and Au13 golden nanocluster by DFT calculations and DFT-MD simulation
por: Hashemkhani Shahnazari, Ghazaleh, et al.
Publicado: (2021)

An RBD bispecific antibody effectively neutralizes a SARS-CoV-2 Omicron variant
por: Yuan, Mengqi, et al.
Publicado: (2023)

Computational exploration of novel ROCK2 inhibitors for cardiovascular disease management; insights from high-throughput virtual screening, molecular docking, DFT and MD simulation
por: Ali, Iqra, et al.
Publicado: (2023)

Is BF.7 more infectious than other Omicron subtypes: Insights from structural and simulation studies of BF.7 spike RBD variant
por: Singh, Jaikee Kumar, et al.
Publicado: (2023)

Assessment of mutations on RBD in the Spike protein of SARS-CoV-2 Alpha, Delta and Omicron variants
por: da Costa, Clauber Henrique Souza, et al.
Publicado: (2022)

DFT Calculation and MD Simulation Studies on Gemini Surfactant Corrosion Inhibitor in Acetic Acid Media
por: Numin, Mohd Sofi, et al.
Publicado: (2023)

Effect of Delta and Omicron Mutations on the RBD-SD1 Domain of the Spike Protein in SARS-CoV-2 and the Omicron Mutations on RBD-ACE2 Interface Complex
por: Ching, Wai-Yim, et al.
Publicado: (2022)

Probing calcium solvation by XAS, MD and DFT calculations
por: Yang, Feipeng, et al.
Publicado: (2020)

Antigenicity comparison of SARS‐CoV‐2 Omicron sublineages with other variants contained multiple mutations in RBD
por: Li, Qianqian, et al.
Publicado: (2022)

Interactions between heparin and SARS-CoV-2 spike glycoprotein RBD from omicron and other variants
por: Gelbach, Adrianne L., et al.
Publicado: (2022)

An updated RBD-Fc fusion vaccine booster increases neutralization of SARS-CoV-2 Omicron variants
por: Luo, Deyan, et al.
Publicado: (2022)

L-amino-acids as immunity booster against COVID-19: DFT, molecular docking and MD simulations
por: Singh, Prashant, et al.
Publicado: (2022)

SARS-CoV-2 Omicron RBD shows weaker binding affinity than the currently dominant Delta variant to human ACE2
por: Wu, Leyun, et al.
Publicado: (2022)

Mutations on RBD of SARS-CoV-2 Omicron variant result in stronger binding to human ACE2 receptor
por: Lupala, Cecylia S., et al.
Publicado: (2022)

From delta to Omicron: S1-RBD/S2 mutation/deletion equilibrium in SARS-CoV-2 defined variants
por: Papanikolaou, Vasileios, et al.
Publicado: (2022)

Analyzing the interaction of human ACE2 and RBD of spike protein of SARS-CoV-2 in perspective of Omicron variant
por: Samanta, Arijit, et al.
Publicado: (2022)

Intranasal administration of a recombinant RBD vaccine induces long-term immunity against Omicron-included SARS-CoV-2 variants
por: Lei, Hong, et al.
Publicado: (2022)

A Bispecific Antibody Targeting RBD and S2 Potently Neutralizes SARS-CoV-2 Omicron and Other Variants of Concern
por: Yuan, Mengqi, et al.
Publicado: (2022)

Conducting the RBD of SARS-CoV-2 Omicron Variant with Phytoconstituents from Euphorbia dendroides to Repudiate the Binding of Spike Glycoprotein Using Computational Molecular Search and Simulation Approach
por: Hassan, Heba Ali, et al.
Publicado: (2022)

Structural insights into the SARS-CoV-2 Omicron RBD-ACE2 interaction
por: Lan, Jun, et al.
Publicado: (2022)

Quantitative in silico analysis of SARS-CoV-2 S-RBD omicron mutant transmissibility
por: Hanai, Toshihiko
Publicado: (2022)

Macrophage-Targeted Punicalagin Nanoengineering to Alleviate Methotrexate-Induced Neutropenia: A Molecular Docking, DFT, and MD Simulation Analysis
por: Karwasra, Ritu, et al.
Publicado: (2022)

Binding of Human ACE2 and RBD of Omicron Enhanced by Unique Interaction Patterns Among SARS-CoV-2 Variants of Concern
por: Kim, Seonghan, et al.
Publicado: (2022)

Landscape of the RBD-specific IgG, IgM, and IgA responses triggered by the inactivated virus vaccine against the Omicron variant
por: Xue, Jun-biao, et al.
Publicado: (2022)

Computational design of medicinal compounds to inhibit RBD-hACE2 interaction in the Omicron variant: unveiling a vulnerable target site
por: Shahab, Muhammad, et al.
Publicado: (2023)

Targeting the RBD of Omicron Variant (B.1.1.529) with Medicinal Phytocompounds to Abrogate the Binding of Spike Glycoprotein with the hACE2 Using Computational Molecular Search and Simulation Approach
por: Hakami, Abdulrahim R.
Publicado: (2022)

Sulfonanilide Derivatives in Identifying Novel Aromatase Inhibitors by Applying Docking, Virtual Screening, and MD Simulations Studies
por: Rampogu, Shailima, et al.
Publicado: (2017)

Immune Escape Associated with RBD Omicron Mutations and SARS-CoV-2 Evolution Dynamics
por: Kudriavtsev, Aleksandr V., et al.
Publicado: (2022)

Imprinted SARS-CoV-2 humoral immunity induces convergent Omicron RBD evolution
por: Cao, Yunlong, et al.
Publicado: (2022)

Combined GCMC, MD, and DFT Approach for Unlocking the Performances of COFs for Methane Purification
por: Altundal, Omer Faruk, et al.
Publicado: (2021)

Characterization of SARS-CoV-2 Omicron spike RBD reveals significantly decreased stability, severe evasion of neutralizing-antibody recognition but unaffected engagement by decoy ACE2 modified for enhanced RBD binding
por: Lin, Sheng, et al.
Publicado: (2022)

Discovery of dual S-RBD/NRP1-targeting peptides: structure-based virtual screening, synthesis, biological evaluation, and molecular dynamics simulation studies
por: Hu, Chunfang, et al.
Publicado: (2023)

Protective prototype-Beta and Delta-Omicron chimeric RBD-dimer vaccines against SARS-CoV-2
por: Xu, Kun, et al.
Publicado: (2022)

Binding of Different Cyclosporin Variants to Micelles Evidenced by NMR and MD Simulations
por: Kobchikova, Polina P., et al.
Publicado: (2023)

Cannot write session to /tmp/vufind_sessions/sess_f7sh2pdcabsk9c281vg8qvkr1j