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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a-Aminophosphonates 4-XC 6H 4–NH–CH(4-BrC 6H 4)–P(O)(O iPr) 2 (X = H, Br, MeO): Crystal Structures, Hirshfeld Surface Analysis, Computational Studies and in Silico Molecular Docking with the SARS-CoV-2 Proteins

SSRN Electronic Journal ◽

10.2139/ssrn.3821570 ◽

2021 ◽

Author(s):

Larisa E. Alkhimovaa ◽

Maria G. Babashkinab ◽

Damir Amirovich 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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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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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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Mononuclear Co(III), Ni(II) and Cu(II) complexes of tridentate di-tert -butylphenylhydrazone: Synthesis, characterization, X-ray crystal structures, Hirshfeld surface analysis, molecular docking and in vivo anti-inflammatory activity

Applied Organometallic Chemistry ◽

10.1002/aoc.4337 ◽

2018 ◽

Vol 32 (6) ◽

pp. e4337 ◽

Cited By ~ 6

Author(s):

Geeta H. Chimmalagi ◽

Umashri Kendur ◽

Sunil M. Patil ◽

Kalagouda B. Gudasi ◽

Christopher S. Frampton ◽

...

Keyword(s):

Molecular Docking ◽

Crystal Structures ◽

Surface Analysis ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Inflammatory Activity ◽

X Ray ◽

Anti Inflammatory

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Unexpected synthesis of novel 2-pyrone derivatives: crystal structures, Hirshfeld surface analysis and computational studies

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2020.1780943 ◽

2020 ◽

pp. 1-19

Author(s):

Jihad Sebhaoui ◽

Youness El Bakri ◽

Chin-Hung Lai ◽

Subramani Karthikeyan ◽

El Hassane Anouar ◽

...

Keyword(s):

Crystal Structures ◽

Surface Analysis ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Computational Studies

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Novel oxovanadium and dioxomolybdenum complexes of tridentate ONO-donor Schiff base ligand: Synthesis, characterization, crystal structures, Hirshfeld surface analysis, DFT computational studies and catalytic activity for the selective oxidation of benzylic alcohols

Inorganica Chimica Acta ◽

10.1016/j.ica.2021.120414 ◽

2021 ◽

Vol 523 ◽

pp. 120414

Author(s):

Hadi Kargar ◽

Pooran Forootan ◽

Mehdi Fallah-Mehrjardi ◽

Reza Behjatmanesh-Ardakani ◽

Hadi Amiri Rudbari ◽

...

Keyword(s):

Schiff Base ◽

Catalytic Activity ◽

Crystal Structures ◽

Selective Oxidation ◽

Surface Analysis ◽

Schiff Base Ligand ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Computational Studies ◽

Benzylic Alcohols

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Synthesis, characterization, crystal structures, Hirshfeld surface analysis, DFT computational studies and catalytic activity of novel oxovanadium and dioxomolybdenum complexes with ONO tridentate Schiff base ligand

Polyhedron ◽

10.1016/j.poly.2021.115194 ◽

2021 ◽

Vol 202 ◽

pp. 115194

Author(s):

Hadi Kargar ◽

Maryam Bazrafshan ◽

Mehdi Fallah-Mehrjardi ◽

Reza Behjatmanesh-Ardakani ◽

Hadi Amiri Rudbari ◽

...

Keyword(s):

Schiff Base ◽

Catalytic Activity ◽

Crystal Structures ◽

Surface Analysis ◽

Schiff Base Ligand ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Computational Studies ◽

Tridentate Schiff Base

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Synthesis, characterization, crystal structures, Hirshfeld surface analysis and DFT computational studies of new Schiff Bases derived from Phenylhydrazine

Journal of Molecular Structure ◽

10.1016/j.molstruc.2020.128780 ◽

2020 ◽

Vol 1222 ◽

pp. 128780

Author(s):

Sakineh Parvarinezhad ◽

Mehdi Salehi

Keyword(s):

Crystal Structures ◽

Surface Analysis ◽

Schiff Bases ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Computational Studies

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Synthesis, crystal structure, Hirshfeld surface analysis, In-Silico assessment of druggability and molecular docking studies of Schiff base compound

Chemical Data Collections ◽

10.1016/j.cdc.2019.100320 ◽

2020 ◽

Vol 25 ◽

pp. 100320 ◽

Cited By ~ 1

Author(s):

Necmi Dege ◽

Alev Sema Aydın ◽

Erbil Ağar ◽

Sevgi Kansız ◽

Savaridasan JoseKavitha ◽

...

Keyword(s):

Crystal Structure ◽

Schiff Base ◽

Molecular Docking ◽

Surface Analysis ◽

In Silico ◽

Docking Studies ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Schiff Base Compound ◽

Base Compound

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