Cargando…

Design, synthesis and docking study of Vortioxetine derivatives as a SARS-CoV-2 main protease inhibitor

PURPOSE: Vortioxetine an anti-depressant FDA-drug recently reported showing better in vitro efficacy against SARS-CoV-2. METHODS: In this study, we have synthesized ten new derivatives having alkenes, alkynes, benzyl, aryl, and mixed carbamate at the N-terminal of vortioxetine. Then the binding ener...

Descripción completa

Detalles Bibliográficos
Autores principales:	Suryavanshi, Hemant, Chaudhari, Raju D., Patil, Vishakha, Majumdar, Swapan, Debnath, Sudhan, Biswas, Goutam
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Springer International Publishing 2022
Materias:	Research Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9067898/ https://www.ncbi.nlm.nih.gov/pubmed/35508799 http://dx.doi.org/10.1007/s40199-022-00441-z

Ejemplares similares

Bis-indolylation of aldehydes and ketones using silica-supported FeCl(3): molecular docking studies of bisindoles by targeting SARS-CoV-2 main protease binding sites
por: Deb, Barnali, et al.
Publicado: (2021)

Identification of potential edible mushroom as SARS-CoV-2 main protease inhibitor using rational drug designing approach
por: Sen, Debanjan, et al.
Publicado: (2022)

Chlorhexidine and SARS-CoV-2 main protease: Molecular docking study
por: Grover, Vishakha, et al.
Publicado: (2022)

Discovery of novel potential selective HDAC8 inhibitors by combine ligand-based, structure-based virtual screening and in-vitro biological evaluation
por: Debnath, Sudhan, et al.
Publicado: (2019)

Molecular dynamics simulation of docking structures of SARS-CoV-2 main protease and HIV protease inhibitors
por: Cardoso, Wesley B., et al.
Publicado: (2021)

Three-dimensional quantitative structure-activity relationships and docking studies of some structurally diverse flavonoids and design of new aldose reductase inhibitors
por: Chandra De, Utpal, et al.
Publicado: (2015)

QSAR and molecular docking studies on designing potent inhibitors of SARS-CoVs main protease
por: Song, Fucheng, et al.
Publicado: (2023)

Virtual screening based on molecular docking of possible inhibitors of Covid-19 main protease
por: Marinho, Emanuelle Machado, et al.
Publicado: (2020)

Discovery of alliin as a putative inhibitor of the main protease of SARS-CoV-2 by molecular docking
por: Cheng, Bijun, et al.
Publicado: (2020)

Synthesis of New Binary Thiazole-Based Heterocycles and Their Molecular Docking Study as COVID-19 Main Protease (M(pro)) Inhibitors
por: Abdel-Latif, E., et al.
Publicado: (2021)

One-pot synthesis, molecular docking, ADMET, and DFT studies of novel pyrazolines as promising SARS-CoV-2 main protease inhibitors
por: Salih, Rezan Huseen Hama, et al.
Publicado: (2022)

Rapid prediction of possible inhibitors for SARS-CoV-2 main protease using docking and FPL simulations
por: Pham, Minh Quan, et al.
Publicado: (2020)

DFT investigations and molecular docking as potent inhibitors of SARS-CoV-2 main protease of 4-phenylpyrimidine
por: Celik, Sibel
Publicado: (2023)

Screening of potential inhibitors targeting the main protease structure of SARS-CoV-2 via molecular docking
por: Yang, Xinbo, et al.
Publicado: (2022)

Multicomponent Synthesis of the SARS-CoV-2 Main Protease Inhibitor Nirmatrelvir
por: Preschel, H. Daniel, et al.
Publicado: (2023)

Computational assessment of select antiviral phytochemicals as potential SARS-Cov-2 main protease inhibitors: molecular dynamics guided ensemble docking and extended molecular dynamics
por: Sawant, Sanjay, et al.
Publicado: (2021)

Correction: Rapid prediction of possible inhibitors for SARS-CoV-2 main protease using docking and FPL simulations
por: Pham, Minh Quan, et al.
Publicado: (2022)

Synthesis, Molecular Docking, and Dynamic Simulation Targeting Main Protease (Mpro) of New, Thiazole Clubbed Pyridine Scaffolds as Potential COVID-19 Inhibitors
por: Alghamdi, Adel, et al.
Publicado: (2023)

Antiviral peptides against the main protease of SARS-CoV-2: A molecular docking and dynamics study
por: Mahmud, Shafi, et al.
Publicado: (2021)

Synthesis, docking studies, and evaluation of pyrimidines as inhibitors of SARS-CoV 3CL protease
por: Ramajayam, R., et al.
Publicado: (2010)

Docking-based virtual screening and identification of potential COVID-19 main protease inhibitors from brown algae
por: Rauf, Abdur, et al.
Publicado: (2021)

Potential bioactive glycosylated flavonoids as SARS-CoV-2 main protease inhibitors: A molecular docking and simulation studies
por: Cherrak, Sabri Ahmed, et al.
Publicado: (2020)

Prediction of Novel Inhibitors of the Main Protease (M-pro) of SARS-CoV-2 through Consensus Docking and Drug Reposition
por: Gimeno, Aleix, et al.
Publicado: (2020)

Repurposing of known anti-virals as potential inhibitors for SARS-CoV-2 main protease using molecular docking analysis
por: Hakmi, Mohammed, et al.
Publicado: (2020)

Identification of Potential Flavonoid Inhibitors of the SARS-CoV-2 Main Protease 6YNQ: A Molecular Docking Study
por: Arora, Sumit, et al.
Publicado: (2020)

Phytochemicals of Rhus spp. as Potential Inhibitors of the SARS-CoV-2 Main Protease: Molecular Docking and Drug-Likeness Study
por: Sherif, Yousery E., et al.
Publicado: (2021)

A molecular docking study of potential inhibitors and repurposed drugs against SARS-CoV-2 main protease enzyme()
por: Ercan, Selami, et al.
Publicado: (2021)

Identification of Potential Inhibitors of SARS-CoV-2 Main Protease from Allium roseum L. Molecular Docking Study
por: Benhander, Gazala Mohamed, et al.
Publicado: (2021)

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)

Advances in mercury(II)-salt-mediated cyclization reactions of unsaturated bonds
por: Mandal, Sumana, et al.
Publicado: (2021)

Discovery of unsymmetrical aromatic disulfides as novel inhibitors of SARS-CoV main protease: Chemical synthesis, biological evaluation, molecular docking and 3D-QSAR study
por: Wang, Li, et al.
Publicado: (2017)

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

Main protease inhibitors and drug surface hotspots for the treatment of COVID-19: A drug repurposing and molecular docking approach
por: Hasan, Mahmudul, et al.
Publicado: (2021)

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)

Identification of potential inhibitors of SARS-CoV-2 main protease from Aloe vera compounds: A molecular docking study
por: Mpiana, Pius T., et al.
Publicado: (2020)

Computational prediction of potential inhibitors for SARS-COV-2 main protease based on machine learning, docking, MM-PBSA calculations, and metadynamics
por: Gomes, Isabela de Souza, et al.
Publicado: (2022)

Automated discovery of noncovalent inhibitors of SARS-CoV-2 main protease by consensus Deep Docking of 40 billion small molecules
por: Gentile, Francesco, et al.
Publicado: (2021)

Potential SARS-CoV-2 main protease inhibitors
por: Banerjee, Riddhidev, et al.
Publicado: (2021)

Developing inhibitors of the SARS-CoV-2 main protease
por: Seitz, Christian, et al.
Publicado: (2022)

Allosteric inhibitors of the main protease of SARS-CoV-2
por: Samrat, Subodh Kumar, et al.
Publicado: (2022)

Cannot write session to /tmp/vufind_sessions/sess_uefu47b2vl7nda32ad5gao37v2