Structure-Based Virtual Screening for the Discovery of Natural Inhibitors for Human Rhinovirus Coat Protein

Judith M. Rollinger; Theodora M. Steindl; Daniela Schuster; Johannes Kirchmair; Kathrin Anrain; Ernst P. Ellmerer; Thierry Langer; Hermann Stuppner; Peter Wutzler; Michaela Schmidtke

doi:10.1021/jm701494b

Structure-Based Virtual Screening for the Discovery of Natural Inhibitors for Human Rhinovirus Coat Protein

Journal of Medicinal Chemistry ◽

10.1021/jm701494b ◽

2008 ◽

Vol 51 (4) ◽

pp. 842-851 ◽

Cited By ~ 49

Author(s):

Judith M. Rollinger ◽

Theodora M. Steindl ◽

Daniela Schuster ◽

Johannes Kirchmair ◽

Kathrin Anrain ◽

...

Keyword(s):

Coat Protein ◽

Virtual Screening ◽

Human Rhinovirus ◽

Natural Inhibitors

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Successful in silico discovery of natural inhibitors for human rhinovirus coat protein

Planta Medica ◽

10.1055/s-2007-986891 ◽

2007 ◽

Vol 73 (09) ◽

Author(s):

JM Rollinger ◽

TM Steindl ◽

K Anrain ◽

EP Ellmerer ◽

M Schmidtke ◽

...

Keyword(s):

Coat Protein ◽

In Silico ◽

Human Rhinovirus ◽

Natural Inhibitors

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DockingVersus Pharmacophore Model Generation: A Comparison of High-Throughput Virtual Screening Strategies for the Search of Human Rhinovirus Coat Protein Inhibitors

QSAR & Combinatorial Science ◽

10.1002/qsar.200430929 ◽

2005 ◽

Vol 24 (4) ◽

pp. 470-479 ◽

Cited By ~ 11

Author(s):

Theodora Steindl ◽

Thierry Langer

Keyword(s):

Coat Protein ◽

Virtual Screening ◽

High Throughput ◽

Pharmacophore Model ◽

Human Rhinovirus ◽

Model Generation ◽

Protein Inhibitors ◽

Screening Strategies ◽

High Throughput Virtual Screening

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Identification of Dual Natural Inhibitors for Chronic Myeloid Leukemia by Virtual Screening, Molecular Dynamics Simulation and ADMET Analysis

Interdisciplinary Sciences Computational Life Sciences ◽

10.1007/s12539-015-0118-7 ◽

2015 ◽

Vol 8 (3) ◽

pp. 241-252 ◽

Cited By ~ 5

Author(s):

Himansu Kumar ◽

Utkarsh Raj ◽

Swati Srivastava ◽

Saurabh Gupta ◽

Pritish K. Varadwaj

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Chronic Myeloid Leukemia ◽

Virtual Screening ◽

Myeloid Leukemia ◽

Dynamics Simulation ◽

Natural Inhibitors

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Human Rhinovirus 3C Protease: Generation of Pharmacophore Models for Peptidic and Nonpeptidic Inhibitors and Their Application in Virtual Screening.

ChemInform ◽

10.1002/chin.200532210 ◽

2005 ◽

Vol 36 (32) ◽

Author(s):

Theodora Steindl ◽

Christian Laggner ◽

Thierry Langer

Keyword(s):

Virtual Screening ◽

Human Rhinovirus ◽

3C Protease ◽

Pharmacophore Models

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Virtual screening of natural inhibitors to the predicted HBx protein structure of Hepatitis B Virus using molecular docking for identification of potential lead molecules for liver cancer

Bioinformation ◽

10.6026/97320630010428 ◽

2014 ◽

Vol 10 (7) ◽

pp. 428-435 ◽

Cited By ~ 12

Author(s):

Rajesh Kumar Pathak ◽

◽

Mamta Baunthiyal ◽

Gohar Taj ◽

Anil Kumar ◽

...

Keyword(s):

Molecular Docking ◽

Protein Structure ◽

Hepatitis B Virus ◽

Virtual Screening ◽

Liver Cancer ◽

Hepatitis B ◽

B Virus ◽

Natural Inhibitors

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Structure based virtual screening, 3D-QSAR, molecular dynamics and ADMET studies for selection of natural inhibitors against structural and non-structural targets of Chikungunya

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2018.1509732 ◽

2018 ◽

Vol 37 (12) ◽

pp. 3150-3161 ◽

Cited By ~ 8

Author(s):

Jaykant Vora ◽

Shivani Patel ◽

Sonam Sinha ◽

Sonal Sharma ◽

Anshu Srivastava ◽

...

Keyword(s):

Molecular Dynamics ◽

Virtual Screening ◽

3D Qsar ◽

Natural Inhibitors ◽

Selection Of

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Pharmacophore Modeling, Docking, and Principal Component Analysis Based Clustering: Combined Computer-Assisted Approaches To Identify New Inhibitors of the Human Rhinovirus Coat Protein§

Journal of Medicinal Chemistry ◽

10.1021/jm050343d ◽

2005 ◽

Vol 48 (20) ◽

pp. 6250-6260 ◽

Cited By ~ 26

Author(s):

Theodora M. Steindl ◽

Carolyn E. Crump ◽

Frederick G. Hayden ◽

Thierry Langer

Keyword(s):

Principal Component Analysis ◽

Coat Protein ◽

Principal Component ◽

Component Analysis ◽

Pharmacophore Modeling ◽

Human Rhinovirus ◽

Computer Assisted

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GPU Accelerated Quantum Virtual Screening: Application for the Natural Inhibitors of New Dehli Metalloprotein (NDM-1)

Frontiers in Chemistry ◽

10.3389/fchem.2018.00564 ◽

2018 ◽

Vol 6 ◽

Cited By ~ 3

Author(s):

Mingsong Shi ◽

Dingguo Xu ◽

Jun Zeng

Keyword(s):

Virtual Screening ◽

Natural Inhibitors

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Protein reliability analysis and virtual screening of natural inhibitors for SARS-CoV-2 main protease (Mpro) through docking, molecular mechanic & dynamic, and ADMET profiling

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2020.1806930 ◽

2020 ◽

pp. 1-18 ◽

Cited By ~ 2

Author(s):

Karina Kapusta ◽

Supratik Kar ◽

Jasmine T. Collins ◽

Latasha M. Franklin ◽

Wojciech Kolodziejczyk ◽

...

Keyword(s):

Virtual Screening ◽

Reliability Analysis ◽

Molecular Mechanic ◽

Main Protease ◽

Natural Inhibitors

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Virtual screening of natural inhibitors targeting ornithine decarboxylase with pharmacophore scaffolding of DFMO and validation by molecular dynamics simulation studies

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2018.1439772 ◽

2018 ◽

Vol 37 (3) ◽

pp. 766-780 ◽

Cited By ~ 10

Author(s):

Muthukumaran Sivashanmugam ◽

Sulochana K. N. ◽

Umashankar V.

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Virtual Screening ◽

Ornithine Decarboxylase ◽

Dynamics Simulation ◽

Simulation Studies ◽

Natural Inhibitors

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