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Synthesis, Molecular Structure, DFT Studies, Non-covalent Interaction Plots, Hirshfeld Surface Analysis and Molecular Docking Studies of Homoleptic Mn(II)(4,4,4-trifluoro-1-phenyl-1,3-butanedione)2
Synthesis, Molecular Structure, DFT Studies, Non-covalent Interaction Plots, Hirshfeld Surface Analysis and Molecular Docking Studies of Homoleptic Mn(II)(4,4,4-trifluoro-1-phenyl-1,3-butanedione)2
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Synthesis, Molecular Structure, DFT Studies, Non-covalent Interaction Plots, Hirshfeld Surface Analysis and Molecular Docking Studies of Homoleptic Mn(II)(4,4,4-trifluoro-1-phenyl-1,3-butanedione)2

Manikumar, Athan ; Novina, J. Josephine ; Nagarajan, Loganathan

Journal of molecular structure, 2023-12, Vol.1293, p.136314, Article 136314 [Periódico revisado por pares]

Elsevier B.V

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2
Quantum computational, spectroscopic investigations on N-(2-((2-chloro-4,5-dicyanophenyl)amino)ethyl)-4-methylbenzenesulfonamide by DFT/TD-DFT with different solvents, molecular docking and drug-likeness researches
Quantum computational, spectroscopic investigations on N-(2-((2-chloro-4,5-dicyanophenyl)amino)ethyl)-4-methylbenzenesulfonamide by DFT/TD-DFT with different solvents, molecular docking and drug-likeness researches
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Quantum computational, spectroscopic investigations on N-(2-((2-chloro-4,5-dicyanophenyl)amino)ethyl)-4-methylbenzenesulfonamide by DFT/TD-DFT with different solvents, molecular docking and drug-likeness researches

Dege, Necmi ; Gökce, Halil ; Doğan, Onur Erman ; Alpaslan, Gökhan ; Ağar, Tuğgan ; Muthu, S. ; Sert, Yusuf

Colloids and surfaces. A, Physicochemical and engineering aspects, 2022-04, Vol.638, p.128311, Article 128311 [Periódico revisado por pares]

Elsevier B.V

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3
5-((1H-imidazol-1-yl)methyl)quinolin-8-ol as potential antiviral SARS-CoV-2 candidate: Synthesis, crystal structure, Hirshfeld surface analysis, DFT and molecular docking studies
5-((1H-imidazol-1-yl)methyl)quinolin-8-ol as potential antiviral SARS-CoV-2 candidate: Synthesis, crystal structure, Hirshfeld surface analysis, DFT and molecular docking studies
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5-((1H-imidazol-1-yl)methyl)quinolin-8-ol as potential antiviral SARS-CoV-2 candidate: Synthesis, crystal structure, Hirshfeld surface analysis, DFT and molecular docking studies

Douche, Dhaybia ; Sert, Yusuf ; Brandán, Silvia A. ; Kawther, Ameed Ahmed ; Bilmez, Bayram ; Dege, Necmi ; Louzi, Ahmed El ; Bougrin, Khalid ; Karrouchi, Khalid ; Himmi, Banacer

Journal of molecular structure, 2021-05, Vol.1232, p.130005-130005, Article 130005 [Periódico revisado por pares]

Netherlands: Elsevier B.V

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4
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
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
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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

Alkhimova, Larisa E. ; Babashkina, Maria G. ; Safin, Damir A.

Tetrahedron, 2021-09, Vol.97, p.132376-132376, Article 132376 [Periódico revisado por pares]

Elsevier Ltd

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5
Synthesis, crystal structure, Hirshfeld surface analysis and theoretical studies of an oxime-based ligand: DNA binding and docking studies of its novel Pd(II) complex
Synthesis, crystal structure, Hirshfeld surface analysis and theoretical studies of an oxime-based ligand: DNA binding and docking studies of its novel Pd(II) complex
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Synthesis, crystal structure, Hirshfeld surface analysis and theoretical studies of an oxime-based ligand: DNA binding and docking studies of its novel Pd(II) complex

Bandyopadhyay, Nirmalya ; Mandal, Naba Kr ; Haque, Lucy ; Das, Suman ; Chowdhury, Shubhamoy ; Naskar, Jnan Prakash

Journal of molecular structure, 2024-08, Vol.1310, Article 138358 [Periódico revisado por pares]

Elsevier B.V

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6
Synthesis, spectroscopic, crystallographic, quantum and molecular docking investigations of cis-4,5-diphenylimidazolidine-2-thione
Synthesis, spectroscopic, crystallographic, quantum and molecular docking investigations of cis-4,5-diphenylimidazolidine-2-thione
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Synthesis, spectroscopic, crystallographic, quantum and molecular docking investigations of cis-4,5-diphenylimidazolidine-2-thione

Faihan, Ahmed S. ; AlShammari, Riyadh H. ; Ashfaq, Muhammad ; Muhammad, Shabbir ; Al-Jibori, Subhi A. ; Tahir, Muhammad Nawaz ; Hatshan, Mohammad R. ; Al-Janabi, Ahmed S. ; Al-Moayid, S.M.

Journal of molecular structure, 2023-08, Vol.1286, p.135633, Article 135633 [Periódico revisado por pares]

Elsevier B.V

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7
Synthesis, crystal structure, hirshfeld surface analysis, DFT calculations, anti-diabetic activity and molecular docking studies of (E)-N’-(5-bromo-2-hydroxybenzylidene) isonicotinohydrazide
Synthesis, crystal structure, hirshfeld surface analysis, DFT calculations, anti-diabetic activity and molecular docking studies of (E)-N’-(5-bromo-2-hydroxybenzylidene) isonicotinohydrazide
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Synthesis, crystal structure, hirshfeld surface analysis, DFT calculations, anti-diabetic activity and molecular docking studies of (E)-N’-(5-bromo-2-hydroxybenzylidene) isonicotinohydrazide

Karrouchi, Khalid ; Fettach, Saad ; Jotani, Mukesh M. ; Sagaama, Abir ; Radi, Smaail ; Ghabbour, Hazem A. ; Mabkhot, Yahia N. ; Himmi, Benacer ; El Abbes Faouzi, My ; Issaoui, Noureddine

Journal of molecular structure, 2020-12, Vol.1221, p.128800, Article 128800 [Periódico revisado por pares]

Elsevier B.V

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8
A novel manganese(II) bisthiocarbohydrazone complex: Crystal structures, Hirshfeld surface analysis, DFT and molecular docking study with SARS-CoV-2
A novel manganese(II) bisthiocarbohydrazone complex: Crystal structures, Hirshfeld surface analysis, DFT and molecular docking study with SARS-CoV-2
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A novel manganese(II) bisthiocarbohydrazone complex: Crystal structures, Hirshfeld surface analysis, DFT and molecular docking study with SARS-CoV-2

Hashim, K.K. Mohammed ; Manoj, E. ; Kurup, M.R. Prathapachandra

Journal of molecular structure, 2021-12, Vol.1246, p.131125-131125, Article 131125 [Periódico revisado por pares]

Netherlands: Elsevier B.V

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9
Synthesis, molecular docking of 3-(2-chloroethyl)-2,6-diphenylpiperidin-4-one: Hirshfeld surface, spectroscopic and DFT based analyses
Synthesis, molecular docking of 3-(2-chloroethyl)-2,6-diphenylpiperidin-4-one: Hirshfeld surface, spectroscopic and DFT based analyses
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Synthesis, molecular docking of 3-(2-chloroethyl)-2,6-diphenylpiperidin-4-one: Hirshfeld surface, spectroscopic and DFT based analyses

Kumar, Anitha ; Sambandam, Sivakumar ; Ramalingam, Arulraj ; Krishnamoorthy, Rajkumar ; Arumugam, Dhandapani ; Oyeneyin, Oluwatoba Emmanuel

Journal of molecular structure, 2022-08, Vol.1262, p.132993, Article 132993 [Periódico revisado por pares]

Elsevier B.V

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10
Crystal structure, Hirshfeld surface and DFT computations, along with molecular docking investigations of a new pyrazole as a tyrosine kinase inhibitor
Crystal structure, Hirshfeld surface and DFT computations, along with molecular docking investigations of a new pyrazole as a tyrosine kinase inhibitor
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Crystal structure, Hirshfeld surface and DFT computations, along with molecular docking investigations of a new pyrazole as a tyrosine kinase inhibitor

Chalkha, Mohammed ; Ameziane el Hassani, Anouar ; Nakkabi, Asmae ; Tüzün, Burak ; Bakhouch, Mohamed ; Benjelloun, Adil Touimi ; Sfaira, Mouhcine ; Saadi, Mohamed ; Ammari, Lahcen El ; Yazidi, Mohamed El

Journal of molecular structure, 2023-02, Vol.1273, p.134255, Article 134255 [Periódico revisado por pares]

Elsevier B.V

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