Identification of novel dual-specificity phosphatase 26 inhibitors by a hybrid virtual screening approach based on pharmacophore and molecular docking

The present study investigates the binding affinities of 61 FDA approved drugs against two key proteases of SARS-COV2, 3-chymotrypsin-like protease and papain-like protease. We also investigates the ADMET properties of the top 10 besting binding drugs to understand the drug likeness property.

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Discovery of Novel Focal Adhesion Kinase Inhibitors Using a Hybrid Protocol of Virtual Screening Approach Based on Multicomplex-Based Pharmacophore and Molecular Docking

International Journal of Molecular Sciences ◽

10.3390/ijms131215668 ◽

2012 ◽

Vol 13 (12) ◽

pp. 15668-15678 ◽

Cited By ~ 19

Author(s):

Fengbo Wu ◽

Ting Xu ◽

Gu He ◽

Liang Ouyang ◽

Bo Han ◽

...

Keyword(s):

Molecular Docking ◽

Virtual Screening ◽

Focal Adhesion Kinase ◽

Focal Adhesion ◽

Kinase Inhibitors ◽

Screening Approach ◽

Virtual Screening Approach

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Discovery of Novel Pim-1 Kinase Inhibitors by a Hierarchical Multistage Virtual Screening Approach Based on SVM Model, Pharmacophore, and Molecular Docking

Journal of Chemical Information and Modeling ◽

10.1021/ci100464b ◽

2011 ◽

Vol 51 (6) ◽

pp. 1364-1375 ◽

Cited By ~ 50

Author(s):

Ji-Xia Ren ◽

Lin-Li Li ◽

Ren-Lin Zheng ◽

Huan-Zhang Xie ◽

Zhi-Xing Cao ◽

...

Keyword(s):

Molecular Docking ◽

Virtual Screening ◽

Kinase Inhibitors ◽

Screening Approach ◽

Svm Model ◽

Virtual Screening Approach

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Identification of some novel AHAS inhibitors via molecular docking and virtual screening approach

Bioorganic & Medicinal Chemistry ◽

10.1016/j.bmc.2006.09.050 ◽

2007 ◽

Vol 15 (1) ◽

pp. 374-380 ◽

Cited By ~ 21

Author(s):

Jian-Guo Wang ◽

Yong-Jun Xiao ◽

Yong-Hong Li ◽

Yi Ma ◽

Zheng-Ming Li

Keyword(s):

Molecular Docking ◽

Virtual Screening ◽

Screening Approach ◽

Virtual Screening Approach

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High-throughput virtual screening approach involving pharmacophore mapping, ADME filtering, molecular docking and MM-GBSA to identify new dual target inhibitors of PfDHODH and PfCytbc1 complex to combat drug resistant malaria

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2020.1784288 ◽

2020 ◽

pp. 1-12 ◽

Cited By ~ 1

Author(s):

Ravi Rawat ◽

Saurabh M. Verma

Keyword(s):

Molecular Docking ◽

Virtual Screening ◽

High Throughput ◽

Drug Resistant ◽

Pharmacophore Mapping ◽

Screening Approach ◽

Virtual Screening Approach ◽

Dual Target ◽

High Throughput Virtual Screening

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Virtual screening approach to identifying influenza virus neuraminidase inhibitors using molecular docking combined with machine-learning-based scoring function

Oncotarget ◽

10.18632/oncotarget.20915 ◽

2017 ◽

Vol 8 (47) ◽

pp. 83142-83154 ◽

Cited By ~ 10

Author(s):

Li Zhang ◽

Hai-Xin Ai ◽

Shi-Meng Li ◽

Meng-Yuan Qi ◽

Jian Zhao ◽

...

Keyword(s):

Machine Learning ◽

Influenza Virus ◽

Molecular Docking ◽

Virtual Screening ◽

Scoring Function ◽

Neuraminidase Inhibitors ◽

Screening Approach ◽

Influenza Virus Neuraminidase ◽

Virtual Screening Approach

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Simeprevir and Eltrombopag as Potential Inhibitors of SARS-CoV2 Proteases: A Molecular Docking and Virtual Screening Approach to Combat COVID-19

10.26434/chemrxiv.12980306.v1 ◽

2020 ◽

Author(s):

Ananta Swargiary ◽

AKALESH Verma ◽

Manita Daimari ◽

Mritunjoy Kumar Roy

Keyword(s):

Molecular Docking ◽

Virtual Screening ◽

Binding Affinities ◽

Screening Approach ◽

Approved Drugs ◽

Potential Inhibitors ◽

Fda Approved Drugs ◽

Virtual Screening Approach

The present study investigates the binding affinities of 61 FDA approved drugs against two key proteases of SARS-COV2, 3-chymotrypsin-like protease and papain-like protease. We also investigates the ADMET properties of the top 10 besting binding drugs to understand the drug likeness property.

Download Full-text