Discovery of GPCR Ligands by Molecular Docking Screening: Novel Opportunities Provided by Crystal Structures

David Rodríguez; Anirudh Ranganathan; Jens Carlsson

doi:10.2174/1568026615666150701112853

Discovery of GPCR Ligands by Molecular Docking Screening: Novel Opportunities Provided by Crystal Structures

Current Topics in Medicinal Chemistry ◽

10.2174/1568026615666150701112853 ◽

2015 ◽

Vol 15 (24) ◽

pp. 2484-2503 ◽

Cited By ~ 29

Author(s):

David Rodríguez ◽

Anirudh Ranganathan ◽

Jens Carlsson

Keyword(s):

Molecular Docking ◽

Crystal Structures

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Three novel Cu(II), Cd(II) and Cr(III) complexes of 6−Methylpyridine−2−carboxylic acid with thiocyanate: Synthesis, crystal structures, DFT calculations, molecular docking and α-Glucosidase inhibition studies

Tetrahedron ◽

10.1016/j.tet.2018.10.054 ◽

2018 ◽

Vol 74 (50) ◽

pp. 7198-7208 ◽

Cited By ~ 20

Author(s):

Davut Avcı ◽

Sümeyye Altürk ◽

Fatih Sönmez ◽

Ömer Tamer ◽

Adil Başoğlu ◽

...

Keyword(s):

Molecular Docking ◽

Carboxylic Acid ◽

Dft Calculations ◽

Crystal Structures ◽

Inhibition Studies

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Thiophene-containing thiolato dimers, oxygen inserted Cu(II) complex, crystal structures, molecular docking and theoretical studies

Journal of Coordination Chemistry ◽

10.1080/00958972.2016.1192611 ◽

2016 ◽

Vol 69 (11-13) ◽

pp. 2015-2023 ◽

Cited By ~ 2

Author(s):

Shaikh M. Mobin ◽

Mohd. Tauqeer ◽

Akbar Mohammad ◽

Veenu Mishra ◽

Pratibha Kumari

Keyword(s):

Molecular Docking ◽

Crystal Structures ◽

Theoretical Studies ◽

Complex Crystal

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α-Aminophosphonates 4-XC6H4–NH–CH(4-BrC6H4)–P(O)(OiPr)2 (X = H, Br, MeO): Crystal structures, Hirshfeld surface analysis, computational studies and in silico molecular docking with the SARS-CoV-2 proteins

Tetrahedron ◽

10.1016/j.tet.2021.132376 ◽

2021 ◽

pp. 132376

Author(s):

Larisa E. Alkhimova ◽

Maria G. Babashkina ◽

Damir A. Safin

Keyword(s):

Molecular Docking ◽

Crystal Structures ◽

Surface Analysis ◽

In Silico ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Computational Studies ◽

In Silico Molecular Docking

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Copper(II)-N-hydroxy-N,N′-diarylformamidine complexes: Synthesis, crystal structures, antibacterial and molecular docking studies

Journal of Inorganic Biochemistry ◽

10.1016/j.jinorgbio.2021.111600 ◽

2021 ◽

pp. 111600

Author(s):

Wisdom A. Munzeiwa ◽

Segun D. Oladipo ◽

Collins U. Ibeji ◽

Chunderika Mocktar ◽

Bernard Omondi

Keyword(s):

Molecular Docking ◽

Crystal Structures ◽

Docking Studies ◽

Molecular Docking Studies

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Syntheses, crystal structures, DFT, molecular docking and inhibition studies of jack been urease by nickel (II) and copper (II) Schiff base complexes

Inorganic and Nano-Metal Chemistry ◽

10.1080/24701556.2018.1503679 ◽

2018 ◽

Vol 48 (4-5) ◽

pp. 211-224 ◽

Cited By ~ 2

Author(s):

Sulakshna Bharti ◽

Mukesh Choudhary ◽

Bharti Mohan ◽

S. R. Sharma ◽

K. Ahmad

Keyword(s):

Schiff Base ◽

Molecular Docking ◽

Crystal Structures ◽

Schiff Base Complexes ◽

Inhibition Studies

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Synthesis, crystal structures, Hirshfeld surface analysis, theoretical insight and molecular docking studies of dinuclear and triply bridged Cu(II) carboxylate complexes with 2,2’-bipyridine or 1,10-phenanthroline

Polyhedron ◽

10.1016/j.poly.2021.115502 ◽

2021 ◽

pp. 115502

Author(s):

Abiodun A. Ajibola ◽

Kyle A. Grice ◽

Fouzia Perveen ◽

Agnieszka Wojciechowska ◽

Lesław Sieroń ◽

...

Keyword(s):

Molecular Docking ◽

Crystal Structures ◽

Surface Analysis ◽

Docking Studies ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Carboxylate Complexes ◽

Molecular Docking Studies ◽

Theoretical Insight

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Co and Cu complexes with 2-acetylpyridine-4-hydroxy phenylacetyl acylhydrazone: Synthesis, crystal structures, CT-DNA/BSA binding behaviors, antibacterial activities and molecular docking studies

Polyhedron ◽

10.1016/j.poly.2020.114619 ◽

2020 ◽

Vol 187 ◽

pp. 114619

Author(s):

Jie Yang ◽

Xiang-rong Liu ◽

Ming-kun Yu ◽

Wen-bo Yang ◽

Zai-wen Yang ◽

...

Keyword(s):

Molecular Docking ◽

Crystal Structures ◽

Antibacterial Activities ◽

Docking Studies ◽

Molecular Docking Studies ◽

Bsa Binding ◽

Ct Dna ◽

Cu Complexes

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Molecular docking of modified ipalbidine ligands into human cyclooxygenase-2 protein crystal structures

Journal of Physics Conference Series ◽

10.1088/1742-6596/1529/3/032060 ◽

2020 ◽

Vol 1529 ◽

pp. 032060

Author(s):

Bernhard Egwolf ◽

Jeidrick Maxy A. Gumawid

Keyword(s):

Molecular Docking ◽

Crystal Structures ◽

Cyclooxygenase 2 ◽

Protein Crystal

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A novel manganese(II) bisthiocarbohydrazone complex: Crystal structures, Hirshfeld surface analysis, DFT and molecular docking study with SARS-CoV-2

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.131125 ◽

2021 ◽

pp. 131125

Author(s):

K.K. Mohammed Hashim ◽

E. Manoj ◽

M.R. Prathapachandra Kurup

Keyword(s):

Molecular Docking ◽

Crystal Structures ◽

Surface Analysis ◽

Docking Study ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Molecular Docking Study ◽

Complex Crystal

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Naphthalene-based bis-N-salicylidene aniline dyes: Crystal structures, Hirshfeld surface analysis, computational study and molecular docking with the SARS-CoV-2 proteins

Journal of the Iranian Chemical Society ◽

10.1007/s13738-021-02438-y ◽

2021 ◽

Author(s):

Tatyana M. Burkhanova ◽

Maria G. Babashkina ◽

Tugba Taskin-Tok ◽

Artem V. Sharov ◽

Damir A. Safin

Keyword(s):

Molecular Docking ◽

Crystal Structures ◽

Surface Analysis ◽

Computational Study ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Aniline Dyes

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