Cargando…

Computational insights into tetracyclines as inhibitors against SARS-CoV-2 M(pro) via combinatorial molecular simulation calculations

The COVID-19 pandemic raised by SARS-CoV-2 is a public health emergency. However, lack of antiviral drugs and vaccine against human coronaviruses demands a concerted approach to challenge the SARS-CoV-2 infection. Under limited resource and urgency, combinatorial computational approaches to identify...

Descripción completa

Detalles Bibliográficos
Autores principales:	Bharadwaj, Shiv, Lee, Kyung Eun, Dwivedi, Vivek Dhar, Kang, Sang Gu
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Elsevier Inc. 2020
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7347340/ https://www.ncbi.nlm.nih.gov/pubmed/32653520 http://dx.doi.org/10.1016/j.lfs.2020.118080

Ejemplares similares

Combinatorial Computational Approaches to Identify Tetracycline Derivatives as Flavivirus Inhibitors
por: Yang, Jinn-Moon, et al.
Publicado: (2007)

Discovery of Ganoderma lucidum triterpenoids as potential inhibitors against Dengue virus NS2B-NS3 protease
por: Bharadwaj, Shiv, et al.
Publicado: (2019)

Computational and In Vitro Investigation of (-)-Epicatechin and Proanthocyanidin B2 as Inhibitors of Human Matrix Metalloproteinase 1
por: Lee, Kyung Eun, et al.
Publicado: (2020)

Combinatorial algorithms for computers and calculators /
por: Nijenhuis, Albert
Publicado: (1978)

Combinatorial algorithms for computers and calculators
por: Nijenhuis, Albert, et al.
Publicado: (1978)

Structure-Based Identification of Natural Products as SARS-CoV-2 M(pro) Antagonist from Echinacea angustifolia Using Computational Approaches
por: Bharadwaj, Shiv, et al.
Publicado: (2021)

A multi-targeted computational drug discovery approach for repurposing tetracyclines against monkeypox virus
por: Alandijany, Thamir A., et al.
Publicado: (2023)

Evaluation of caffeine as inhibitor against collagenase, elastase and tyrosinase using in silico and in vitro approach
por: Eun Lee, Kyung, et al.
Publicado: (2019)

Drug repurposing for ligand-induced rearrangement of Sirt2 active site-based inhibitors via molecular modeling and quantum mechanics calculations
por: Bharadwaj, Shiv, et al.
Publicado: (2021)

Stochastic simulations of the tetracycline operon
por: Biliouris, Konstantinos, et al.
Publicado: (2011)

Discovery of Bispecific Lead Compounds from Azadirachta indica against ZIKA NS2B-NS3 Protease and NS5 RNA Dependent RNA Polymerase Using Molecular Simulations
por: Kumar, Sanjay, et al.
Publicado: (2022)

Insight into synergetic mechanisms of tetracycline and the selective serotonin reuptake inhibitor, sertraline, in a tetracycline-resistant strain of Escherichia coli
por: Li, Lili, et al.
Publicado: (2017)

Understanding on the possible routes for SARS CoV-2 invasion via ACE2 in the host linked with multiple organs damage
por: Kirtipal, Nikhil, et al.
Publicado: (2022)

From SARS to SARS-CoV-2, insights on structure, pathogenicity and immunity aspects of pandemic human coronaviruses
por: Kirtipal, Nikhil, et al.
Publicado: (2020)

Conditional and inducible transgene expression in mice through the combinatorial use of Cre-mediated recombination and tetracycline induction
por: Belteki, Gusztav, et al.
Publicado: (2005)

Conditional and inducible transgene expression in mice through the combinatorial use of Cre-mediated recombination and tetracycline induction
por: Belteki, Gusztav, et al.
Publicado: (2005)

Phonetic categorization relies on motor simulation, but combinatorial phonological computations are abstract
por: Berent, Iris, et al.
Publicado: (2023)

Elements of combinatorial computing
por: Wells, Mark B
Publicado: (1971)

Combinatorial scientific computing
por: Naumann, Uwe
Publicado: (2012)

Combinatorial Scientific Computing
por: Naumann, Uwe, et al.
Publicado: (2012)

Determination of tyrosinase-cyanidin-3-O-glucoside and (−/+)-catechin binding modes reveal mechanistic differences in tyrosinase inhibition
por: Lee, Kyung Eun, et al.
Publicado: (2021)

Computational Investigations on the Natural Small Molecule as an Inhibitor of Programmed Death Ligand 1 for Cancer Immunotherapy
por: Kumar, Geethu S, et al.
Publicado: (2022)

Combinatorial testing in cloud computing
por: Tsai, Wei-Tek, et al.
Publicado: (2017)

Combinatorial methods with computer applications
por: Gross, Jonathan L
Publicado: (2007)

Simulated annealing and Boltzmann machines: a stochastic approach to combinatorial optimization and neural computing
por: Aarts, Emile H L, et al.
Publicado: (1989)

Novel group-based QSAR and combinatorial design of CK-1δ inhibitors as neuroprotective agents
por: Joshi, Kopal, et al.
Publicado: (2016)

Insight into the role of binding interaction in the transformation of tetracycline and toxicity distribution
por: Yang, Bo, et al.
Publicado: (2021)

Insights into the Complex Formed by Matrix Metalloproteinase-2 and Alloxan Inhibitors: Molecular Dynamics Simulations and Free Energy Calculations
por: Giangreco, Ilenia, et al.
Publicado: (2011)

Structural Insight into the Binding of Cyanovirin-N with the Spike Glycoprotein, M(pro) and PL(pro) of SARS-CoV-2: Protein–Protein Interactions, Dynamics Simulations and Free Energy Calculations
por: Naidoo, Devashan, et al.
Publicado: (2021)

Distributed computing through combinatorial topology
por: Herlihy, Maurice, et al.
Publicado: (2014)

Combinatorial and computational mathematics: present and future
por: Hong, Sungpyo, et al.
Publicado: (2001)

Comparison of computer simulations and theoretical calculations for the beam-beam interaction
por: Kheifets, S A, et al.
Publicado: (1985)

Tetracyclines in malaria
por: Gaillard, Tiphaine, et al.
Publicado: (2015)

Tetracycline Allergy
por: Hamilton, Leslie A., et al.
Publicado: (2019)

Editorial: Resistance to third-generation tetracyclines
por: Yoon, Eun-Jeong, et al.
Publicado: (2023)

An insight into tetracycline photocatalytic degradation by MOFs using the artificial intelligence technique
por: Gheytanzadeh, Majedeh, et al.
Publicado: (2022)

Combinatorial and Computational Investigations of Neighbor-Joining Bias
por: Davidson, Ruth, et al.
Publicado: (2020)

Mechanistic understanding of the role of ATRX in senescence provides new insight for combinatorial therapies with CDK4 inhibitors.
por: Kovatcheva, Marta, et al.
Publicado: (2017)

Investigation of Changes in Tetracycline Repressor Binding upon Mutations in the Tetracycline Operator
por: Bolintineanu, Dan S., et al.
Publicado: (2014)

SARS-CoV-2 and Glutamine: SARS-CoV-2 Triggered Pathogenesis via Metabolic Reprograming of Glutamine in Host Cells
por: Bharadwaj, Shiv, et al.
Publicado: (2021)

Cannot write session to /tmp/vufind_sessions/sess_g1agai0gi55jk2ma2cohd9pp0s