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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N-{2-[(2-chlorothieno[3,2-d]pyrimidin-4-yl)amino]ethyl}-3-methoxybenzamide: design, synthesis, crystal structure, antiproliferative activity, DFT, Hirshfeld surface analysis and molecular docking study

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2020.1819424 ◽

2020 ◽

pp. 1-9

Author(s):

Pei Huang ◽

Juan Zhao ◽

Yan-Hong Gao ◽

Ling-Xia Jin ◽

Qin Wang ◽

...

Keyword(s):

Crystal Structure ◽

Molecular Docking ◽

Surface Analysis ◽

Antiproliferative Activity ◽

Docking Study ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Molecular Docking Study ◽

Design Synthesis

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Synthesis, crystal structure, Hirshfeld surface analysis, spectroscopic characterization, reactivity study by DFT and MD approaches and molecular docking study of a novel chalcone derivative

Journal of Molecular Structure ◽

10.1016/j.molstruc.2017.01.080 ◽

2017 ◽

Vol 1135 ◽

pp. 234-246 ◽

Cited By ~ 4

Author(s):

Suhana Arshad ◽

Renjith Raveendran Pillai ◽

Dian Alwani Zainuri ◽

Nuridayanti Che Khalib ◽

Ibrahim Abdul Razak ◽

...

Keyword(s):

Crystal Structure ◽

Molecular Docking ◽

Surface Analysis ◽

Spectroscopic Characterization ◽

Docking Study ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Molecular Docking Study ◽

Chalcone Derivative ◽

Reactivity Study

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Synthesis, crystal structure, DFT calculations, molecular docking study and Hirshfeld surface analysis of alkoxido-bridged dinuclear iron(III) complex

Research on Chemical Intermediates ◽

10.1007/s11164-020-04198-5 ◽

2020 ◽

Vol 46 (9) ◽

pp. 4155-4171

Author(s):

Muhammad Nadeem Akhtar ◽

Murad A. AlDamen ◽

Wiktor Zierkiewicz ◽

Mariusz Michalczyk ◽

Muhammad Khalid ◽

...

Keyword(s):

Crystal Structure ◽

Molecular Docking ◽

Dft Calculations ◽

Surface Analysis ◽

Docking Study ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Molecular Docking Study ◽

Dinuclear Iron

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Synthesis, X-ray crystal structure, Hirshfeld surface analysis, and molecular docking study of novel inhibitor of hepatitis B: methyl 4-fluoro-3-(morpholinosulfonyl)benzo[b]thiophene-2-carboxylate

Heliyon ◽

10.1016/j.heliyon.2019.e02738 ◽

2019 ◽

Vol 5 (11) ◽

pp. e02738 ◽

Cited By ~ 4

Author(s):

Alexandre V. Ivachtchenko ◽

Oleg D. Mitkin ◽

Dmitry V. Kravchenko ◽

Sergiy M. Kovalenko ◽

Svitlana V. Shishkina ◽

...

Keyword(s):

Crystal Structure ◽

Molecular Docking ◽

Hepatitis B ◽

Surface Analysis ◽

Docking Study ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Molecular Docking Study ◽

X Ray

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Molecular Docking Study and Hirshfeld Surface Analysis of Formamide Derivative

SSRN Electronic Journal ◽

10.2139/ssrn.3529816 ◽

2020 ◽

Author(s):

Tanvirbanu J. Malek ◽

Sahaj A. Gandhi ◽

Urmila H. Patel ◽

Dhaval Shah

Keyword(s):

Molecular Docking ◽

Surface Analysis ◽

Docking Study ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Molecular Docking Study

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Synthesis, vibrational spectra, DFT calculations, Hirshfeld surface analysis and molecular docking study of 3-chloro-3-methyl-2,6-diphenylpiperidin-4-one

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2020.118166 ◽

2020 ◽

Vol 232 ◽

pp. 118166 ◽

Cited By ~ 3

Author(s):

R. Arulraj ◽

S. Sivakumar ◽

S. Suresh ◽

K. Anitha

Keyword(s):

Molecular Docking ◽

Dft Calculations ◽

Surface Analysis ◽

Vibrational Spectra ◽

Docking Study ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Molecular Docking Study

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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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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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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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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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