In silico identification of novel PrfA inhibitors to fight listeriosis: A virtual screening and molecular dynamics studies

Journal of Molecular Graphics and Modelling ◽

10.1016/j.jmgm.2020.107728 ◽

2020 ◽

Vol 101 ◽

pp. 107728

Author(s):

Bilal Nizami ◽

Wen Tan ◽

Xabier Arias-Moreno

Keyword(s):

Molecular Dynamics ◽

Virtual Screening ◽

In Silico ◽

In Silico Identification

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In-silico identification of inhibitors against mutated BCR-ABL protein of chronic myeloid leukemia: a virtual screening and molecular dynamics simulation study

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2015.1110046 ◽

2016 ◽

Vol 34 (10) ◽

pp. 2171-2183 ◽

Author(s):

Himansu Kumar ◽

Utkarsh Raj ◽

Saurabh Gupta ◽

Pritish Kumar Varadwaj

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Chronic Myeloid Leukemia ◽

Virtual Screening ◽

Simulation Study ◽

In Silico ◽

Myeloid Leukemia ◽

Dynamics Simulation ◽

In Silico Identification

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In-silico identification of novel inhibitors for glutamate racemase (MurI) to decipher the subtle of antimicrobial resistance in Neisseria gonorrhoeae: A virtual screening and molecular dynamics approach

International Journal of Antimicrobial Agents ◽

10.1016/j.ijantimicag.2021.106421.102 ◽

2021 ◽

Vol 58 ◽

pp. 21003733

Author(s):

Ravi Kant ◽

Prakash Jha ◽

Madhu Chopra ◽

Daman Saluja

Keyword(s):

Molecular Dynamics ◽

Antimicrobial Resistance ◽

Virtual Screening ◽

Neisseria Gonorrhoeae ◽

In Silico ◽

Glutamate Racemase ◽

In Silico Identification

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In silico identification of potential inhibitors of SARS-CoV-2 main protease using methods of virtual screening, docking, quantum chemistry and molecular dynamics

10.17537/icmbb20.9 ◽

2020 ◽

Author(s):

A.M. Andrianov ◽

Yu.V. Kornoushenko ◽

A.D. Karpenko ◽

I.P. Bosko ◽

A.V. Tuzikov

Keyword(s):

Molecular Dynamics ◽

Virtual Screening ◽

Quantum Chemistry ◽

In Silico ◽

Main Protease ◽

In Silico Identification ◽

Potential Inhibitors

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In silico identification of novel PKC βII inhibitors: ligand and receptor based pharmacophore modeling, virtual screening, and molecular dynamics study

Journal of Cheminformatics ◽

10.1186/1758-2946-4-s1-p45 ◽

2012 ◽

Vol 4 (S1) ◽

Author(s):

Baljinder K Grewal ◽

ME Sobhia

Keyword(s):

Molecular Dynamics ◽

Virtual Screening ◽

In Silico ◽

Pharmacophore Modeling ◽

In Silico Identification

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In silico identification of novel SARS-COV-2 2′-O-methyltransferase (nsp16) inhibitors: structure-based virtual screening, molecular dynamics simulation and MM-PBSA approaches

Journal of Enzyme Inhibition and Medicinal Chemistry ◽

10.1080/14756366.2021.1885396 ◽

2021 ◽

Vol 36 (1) ◽

pp. 727-736

Author(s):

Mahmoud A. El Hassab ◽

Tamer M. Ibrahim ◽

Sara T. Al-Rashood ◽

Amal Alharbi ◽

Razan O. Eskandrani ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Virtual Screening ◽

In Silico ◽

Dynamics Simulation ◽

In Silico Identification

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In silico identification of antidiabetic target for phytochemicals of A. marmelos and mechanistic insights by molecular dynamics simulations

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2021.1944910 ◽

2021 ◽

pp. 1-18

Author(s):

Priyanka Sharma ◽

Tushar Joshi ◽

Shalini Mathpal ◽

Subhash Chandra ◽

Sushma Tamta

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

In Silico ◽

In Silico Identification ◽

Dynamics Simulations

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Performing an In Silico Repurposing of Existing Drugs by Combining Virtual Screening and Molecular Dynamics Simulation

Methods in Molecular Biology - Computational Methods for Drug Repurposing ◽

10.1007/978-1-4939-8955-3_2 ◽

2018 ◽

pp. 23-43 ◽

Author(s):

Farzin Sohraby ◽

Milad Bagheri ◽

Hassan Aryapour

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Virtual Screening ◽

In Silico ◽

Dynamics Simulation

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Identification of novel potential scaffold for class I HDACs inhibition: An in-silico protocol based on virtual screening, molecular dynamics, mathematical analysis and machine learning

Biochemical and Biophysical Research Communications ◽

10.1016/j.bbrc.2017.07.051 ◽

2017 ◽

Vol 491 (3) ◽

pp. 800-806 ◽

Author(s):

Cong Fan ◽

Yanxin Huang

Keyword(s):

Machine Learning ◽

Molecular Dynamics ◽

Virtual Screening ◽

Mathematical Analysis ◽

In Silico ◽

Class I ◽

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In silico identification of potential inhibitors against shikimate dehydrogenase through virtual screening and toxicity studies for the treatment of tuberculosis

International Microbiology ◽

10.1007/s10123-018-0021-2 ◽

2018 ◽

Vol 22 (1) ◽

pp. 7-17 ◽

Author(s):

Mustafa Alhaji Isa ◽

Rita Singh Majumdar ◽

Shazia Haider

Keyword(s):

Virtual Screening ◽

In Silico ◽

Shikimate Dehydrogenase ◽

Toxicity Studies ◽

In Silico Identification ◽

Potential Inhibitors

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In silico identification and validation of a novel hypothetical protein in Cryptosporidium hominis and virtual screening of inhibitors as therapeutics

Parasitology Research ◽

10.1007/s00436-017-5430-1 ◽

2017 ◽

Vol 116 (5) ◽

pp. 1533-1544 ◽

Author(s):

Arpit Kumar Shrivastava ◽

Subrat Kumar ◽

Priyadarshi Soumyaranjan Sahu ◽

Rajani Kanta Mahapatra

Keyword(s):

Virtual Screening ◽

In Silico ◽

Hypothetical Protein ◽

Cryptosporidium Hominis ◽

In Silico Identification

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