Cargando…

L-amino-acids as immunity booster against COVID-19: DFT, molecular docking and MD simulations

There is great interest to explore the importance of different amino-acids on immunity of human. Immunity helps to protect us from the pathogenic infections. The amino-acids are being use to give energy and is also used as an important basic molecule for the making of cells, protecting cell and othe...

Descripción completa

Detalles Bibliográficos
Autores principales:	Singh, Prashant, Kumar, Durgesh, Pal, Shweta, Kumari, Kamlesh, Bahadur, Indra
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Elsevier B.V. 2022
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8590830/ https://www.ncbi.nlm.nih.gov/pubmed/34803185 http://dx.doi.org/10.1016/j.molstruc.2021.131924

Ejemplares similares

An In Silico investigation for acyclovir and its derivatives to fight the COVID-19: Molecular docking, DFT calculations, ADME and td-Molecular dynamics simulations
por: Babu Singh, Madhur, et al.
Publicado: (2022)

Xanthene based hybrid analogues to inhibit protease of novel corona Virus: Molecular docking and ADMET studies
por: Kumar Vishvakarma, Vijay, et al.
Publicado: (2020)

In silico study of remdesivir with and without ionic liquids having different cations using DFT calculations and molecular docking
por: Kumari, Kamlesh, et al.
Publicado: (2022)

Structurally modified compounds of hydroxychloroquine, remdesivir and tetrahydrocannabinol against main protease of SARS-CoV-2, a possible hope for COVID-19: Docking and molecular dynamics simulation studies
por: Mishra, Deepak, et al.
Publicado: (2021)

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

Biological perspective of thiazolide derivatives against Mpro and MTase of SARS-CoV-2: Molecular docking, DFT and MD simulation investigations
por: Rasool, Nouman, et al.
Publicado: (2021)

Modelling the DFT structural and reactivity study of feverfew and evaluation of its potential antiviral activity against COVID-19 using molecular docking and MD simulations
por: Lakhera, Shradha, et al.
Publicado: (2022)

Interactions between main protease of SARS-CoV-2 and testosterone or progesterone using computational approach
por: Vishvakarma, Vijay Kumar, et al.
Publicado: (2022)

In-silico prediction of novel drug-target complex of nsp3 of CHIKV through molecular dynamic simulation
por: Kumar, Durgesh, et al.
Publicado: (2020)

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

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)

Design, Synthesis, Docking, DFT, MD Simulation Studies of a New Nicotinamide-Based Derivative: In Vitro Anticancer and VEGFR-2 Inhibitory Effects
por: Elkaeed, Eslam B., et al.
Publicado: (2022)

Computational approach to study the synthesis of noscapine and potential of stereoisomers against nsP3 protease of CHIKV
por: Singh, Prashant, et al.
Publicado: (2019)

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)

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)

Perspectives on High-Throughput Ligand/Protein Docking With Martini MD Simulations
por: Souza, Paulo C. T., et al.
Publicado: (2021)

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

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

MD on Head-Tail Instability in the PS Booster
por: Kornilov, V, et al.
Publicado: (2013)

Potential inhibitory activity of phytoconstituents against black fungus: In silico ADMET, molecular docking and MD simulation studies
por: Hamaamin Hussen, Narmin, et al.
Publicado: (2022)

The Inhibitory Potential of 2′-dihalo Ribonucleotides against HCV: Molecular Docking, Molecular Simulations, MM-BPSA, and DFT Studies
por: Khalil, Ahmed, et al.
Publicado: (2022)

Phytochemicals present in Indian ginseng possess potential to inhibit SARS-CoV-2 virulence: A molecular docking and MD simulation study
por: Kushwaha, Prem Prakash, et al.
Publicado: (2021)

DFT and MD simulation investigation of favipiravir as an emerging antiviral option against viral protease (3CL(pro)) of SARS-CoV-2
por: Yadav, Pooja, et al.
Publicado: (2021)

An understanding of coronavirus and exploring the molecular dynamics simulations to find promising candidates against the Mpro of nCoV to combat the COVID-19: A systematic review
por: Singh, Madhur Babu, et al.
Publicado: (2022)

DFT and molecular docking investigations of oxicam derivatives
por: Mary, Y.Shyma, et al.
Publicado: (2019)

The inactivation mechanism of chemical disinfection against SARS-CoV-2: from MD and DFT perspectives
por: Tan, Chunjian, et al.
Publicado: (2020)

Microwave-assisted synthesis, antioxidant activity, docking simulation, and DFT analysis of different heterocyclic compounds
por: Shalaby, Mona A., et al.
Publicado: (2023)

Isoxazole Derivatives against Carbonic Anhydrase: Synthesis, Molecular Docking, MD Simulations, and Free Energy Calculations Coupled with In Vitro Studies
por: Saleem, Afia, et al.
Publicado: (2022)

Identification of potential inhibitors of omicron variant of SARS-Cov-2 RBD based virtual screening, MD simulation, and DFT
por: Lü, Xudong, et al.
Publicado: (2022)

3D-QSAR, Molecular Docking, and MD Simulations of Anthraquinone Derivatives as PGAM1 Inhibitors
por: Wang, Yuwei, et al.
Publicado: (2021)

Correction: The inactivation mechanism of chemical disinfection against SARS-CoV-2: from MD and DFT perspectives
por: Tan, Chunjian, et al.
Publicado: (2021)

Experimental spectra, electronic properties (liquid and gaseous phases) and activity against SARS-CoV-2 main protease of Fluphenazine dihydrochloride: DFT and MD simulations
por: Al-Otaibi, Jamelah S., et al.
Publicado: (2022)

Phytochemicals as potential inhibitors for COVID-19 revealed by molecular docking, molecular dynamic simulation and DFT studies
por: Puthanveedu, Vinduja, et al.
Publicado: (2022)

Alkylated benzimidazoles: Design, synthesis, docking, DFT analysis, ADMET property, molecular dynamics and activity against HIV and YFV
por: Srivastava, Ritika, et al.
Publicado: (2020)

Cuspareine as alkaloid against COVID-19 designed with ionic liquids: DFT and docking molecular approaches
por: Madadi Mahani, Nosrat, 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)

A Review on Interactions between Amino Acids and Surfactants as Well as Their Impact on Corrosion Inhibition
por: Singh Raman, Anirudh Pratap, et al.
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)

Identification of Catechins’ Binding Sites in Monomeric Aβ(42) through Ensemble Docking and MD Simulations
por: Firouzi, Rohoullah, et al.
Publicado: (2023)

Cryptic-site binding mechanism of medium-sized Bcl-xL inhibiting compounds elucidated by McMD-based dynamic docking simulations
por: Bekker, Gert-Jan, et al.
Publicado: (2021)

Cannot write session to /tmp/vufind_sessions/sess_f2drk5ov0rij6hqguhjkstlcv1