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Quantum chemical calculations, Hirshfeld surface analysis, and molecular docking studies of antibacterial (E)-N′-((1H-Indol-3-yl)methylene)-4-bromobenzohydrazide
Quantum chemical calculations, Hirshfeld surface analysis, and molecular docking studies of antibacterial (E)-N′-((1H-Indol-3-yl)methylene)-4-bromobenzohydrazide
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Quantum chemical calculations, Hirshfeld surface analysis, and molecular docking studies of antibacterial (E)-N′-((1H-Indol-3-yl)methylene)-4-bromobenzohydrazide

Esme, Asli

Spectroscopy letters, 2019-08, Vol.52 (7), p.398-412 [Periódico revisado por pares]

Abingdon: Taylor & Francis

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2
First COVID‐19 molecular docking with a chalcone‐based compound: synthesis, single‐crystal structure and Hirshfeld surface analysis study
First COVID‐19 molecular docking with a chalcone‐based compound: synthesis, single‐crystal structure and Hirshfeld surface analysis study
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First COVID‐19 molecular docking with a chalcone‐based compound: synthesis, single‐crystal structure and Hirshfeld surface analysis study

Alsafi, Mona A. ; Hughes, David L. ; Said, Musa A.

Acta crystallographica. Section C, Crystal structure communications, 2020-12, Vol.76 (12), p.1043-1050 [Periódico revisado por pares]

5 Abbey Square, Chester, Cheshire CH1 2HU, England: International Union of Crystallography

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3
Synthesis, X-ray crystal structure elucidation and Hirshfeld surface analysis of N -((4-(1 H -benzo[ d ]imidazole-2-yl)phenyl)carbamothioyl)benzamide: investigations for elastase inhibition, antioxidant and DNA binding potentials for biological applications
Synthesis, X-ray crystal structure elucidation and Hirshfeld surface analysis of N -((4-(1 H -benzo[ d ]imidazole-2-yl)phenyl)carbamothioyl)benzamide: investigations for elastase inhibition, antioxidant and DNA binding potentials for biological applications
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Synthesis, X-ray crystal structure elucidation and Hirshfeld surface analysis of N -((4-(1 H -benzo[ d ]imidazole-2-yl)phenyl)carbamothioyl)benzamide: investigations for elastase inhibition, antioxidant and DNA binding potentials for biological applications

Arshad, Nasima ; Rafiq, Mamoona ; Ujan, Rabail ; Saeed, Aamer ; Farooqi, Shahid I ; Perveen, Fouzia ; Channar, Pervaiz Ali ; Ashraf, Saba ; Abbas, Qamar ; Ahmed, Ashfaq ; Hokelek, Tuncer ; Kaur, Manpreet ; Jasinski, Jerry P

RSC advances, 2020-06, Vol.10 (35), p.20837-20851 [Periódico revisado por pares]

England: Royal Society of Chemistry

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4
Design, synthesis and spectroscopic and structural characterization of novel N‐(2‐hydroxy‐5‐methylphenyl)‐2,3‐dimethoxybenzamide: DFT, Hirshfeld surface analysis, antimicrobial activity, molecular docking and toxicology
Design, synthesis and spectroscopic and structural characterization of novel N‐(2‐hydroxy‐5‐methylphenyl)‐2,3‐dimethoxybenzamide: DFT, Hirshfeld surface analysis, antimicrobial activity, molecular docking and toxicology
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Design, synthesis and spectroscopic and structural characterization of novel N‐(2‐hydroxy‐5‐methylphenyl)‐2,3‐dimethoxybenzamide: DFT, Hirshfeld surface analysis, antimicrobial activity, molecular docking and toxicology

Çakmak, Şükriye ; Aycan, Tuğba ; Öztürk, Filiz ; Veyisoğlu, Aysel

Acta crystallographica. Section C, Crystal structure communications, 2022-09, Vol.78 (9), p.493-506 [Periódico revisado por pares]

5 Abbey Square, Chester, Cheshire CH1 2HU, England: International Union of Crystallography

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5
Synthesis, X-Ray Structure, Hirshfeld Surface Analysis, DFT Calculations, and Molecular Docking Studies of Nickel(II) Complex with Thiosemicarbazone Derivative
Synthesis, X-Ray Structure, Hirshfeld Surface Analysis, DFT Calculations, and Molecular Docking Studies of Nickel(II) Complex with Thiosemicarbazone Derivative
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Synthesis, X-Ray Structure, Hirshfeld Surface Analysis, DFT Calculations, and Molecular Docking Studies of Nickel(II) Complex with Thiosemicarbazone Derivative

Osman, Uwaisulqarni M. ; Silvarajoo, Sharmili ; Noor Hassim, Muhamad Fairus ; Arshad, Suhana ; Anizaim, Ainizatul Husna ; Abdul Razak, Fazira Ilyana Peana, Massimiliano F. ; Massimiliano F Peana

Bioinorganic chemistry and applications, 2021, Vol.2021, p.1-11 [Periódico revisado por pares]

New York: Hindawi

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6
Single Crystal X-Ray Structure for the Disordered Two Independent Molecules of Novel Isoflavone: Synthesis, Hirshfeld Surface Analysis, Inhibition and Docking Studies on IKKβ of 3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-6,7-dimethoxy-4H-chromen-4-one
Single Crystal X-Ray Structure for the Disordered Two Independent Molecules of Novel Isoflavone: Synthesis, Hirshfeld Surface Analysis, Inhibition and Docking Studies on IKKβ of 3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-6,7-dimethoxy-4H-chromen-4-one
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Single Crystal X-Ray Structure for the Disordered Two Independent Molecules of Novel Isoflavone: Synthesis, Hirshfeld Surface Analysis, Inhibition and Docking Studies on IKKβ of 3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-6,7-dimethoxy-4H-chromen-4-one

Shin, Soon Young ; Lee, Young Han ; Lim, Yoongho ; Lee, Ha Jin ; Lee, Ji Hye ; Yoo, Miri ; Ahn, Seunghyun ; Koh, Dongsoo

Crystals (Basel), 2020-10, Vol.10 (10), p.911 [Periódico revisado por pares]

Basel: MDPI AG

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7
Synthesis, Single Crystal X-ray Structure, DFT Computations, Hirshfeld Surface Analysis and Molecular Docking Simulations on ({[(1E)-1-(1,3-Benzodioxol-5-yl)-3-(1H-imidazol-1-yl)propylidene]amino}oxy)(furan-2-yl)methanone: A New Antifungal Agent
Synthesis, Single Crystal X-ray Structure, DFT Computations, Hirshfeld Surface Analysis and Molecular Docking Simulations on ({[(1E)-1-(1,3-Benzodioxol-5-yl)-3-(1H-imidazol-1-yl)propylidene]amino}oxy)(furan-2-yl)methanone: A New Antifungal Agent
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Synthesis, Single Crystal X-ray Structure, DFT Computations, Hirshfeld Surface Analysis and Molecular Docking Simulations on ({[(1E)-1-(1,3-Benzodioxol-5-yl)-3-(1H-imidazol-1-yl)propylidene]amino}oxy)(furan-2-yl)methanone: A New Antifungal Agent

Al-Wabli, Reem I. ; Al-Ghamdi, Alwah R. ; Aswathy, S. V. ; Ghabbour, Hazem A. ; Al-Agamy, Mohamed H. ; Hubert Joe, I. ; Attia, Mohamed I.

Crystals (Basel), 2019-01, Vol.9 (1), p.25 [Periódico revisado por pares]

Basel: MDPI AG

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8
(2E)-2-[1-(1,3-Benzodioxol-5-yl)-3-(1H-imidazol-1-yl)propylidene]-N-(2-chlorophenyl)hydrazine carboxamide: Synthesis, X-ray Structure, Hirshfeld Surface Analysis, DFT Calculations, Molecular Docking and Antifungal Profile
(2E)-2-[1-(1,3-Benzodioxol-5-yl)-3-(1H-imidazol-1-yl)propylidene]-N-(2-chlorophenyl)hydrazine carboxamide: Synthesis, X-ray Structure, Hirshfeld Surface Analysis, DFT Calculations, Molecular Docking and Antifungal Profile
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(2E)-2-[1-(1,3-Benzodioxol-5-yl)-3-(1H-imidazol-1-yl)propylidene]-N-(2-chlorophenyl)hydrazine carboxamide: Synthesis, X-ray Structure, Hirshfeld Surface Analysis, DFT Calculations, Molecular Docking and Antifungal Profile

Al-Wabli, Reem I. ; Al-Ghamdi, Alwah R. ; Aswathy, Suchindra Amma Vijayakumar ; Ghabbour, Hazem A. ; Al-Agamy, Mohamed H. ; Hubert Joe, Issac ; Attia, Mohamed I.

Crystals (Basel), 2019-02, Vol.9 (2), p.82 [Periódico revisado por pares]

Basel: MDPI AG

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9
Ambroxol: Insight into the Crystal Structure, Hirshfeld Surface Analysis and Computational Study
Ambroxol: Insight into the Crystal Structure, Hirshfeld Surface Analysis and Computational Study
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Ambroxol: Insight into the Crystal Structure, Hirshfeld Surface Analysis and Computational Study

Alkhimova, Larisa E. ; Sharov, Artem V. ; Burkhanova, Tatyana M. ; Babashkina, Maria G. ; Safin, Damir A.

Polycyclic aromatic compounds, 2023-03, Vol.43 (3), p.2599-2617 [Periódico revisado por pares]

Philadelphia: Taylor & Francis

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10
Salen: Insight into the Crystal Structure, Hirshfeld Surface Analysis, Optical Properties, DFT, and Molecular Docking Studies
Salen: Insight into the Crystal Structure, Hirshfeld Surface Analysis, Optical Properties, DFT, and Molecular Docking Studies
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Salen: Insight into the Crystal Structure, Hirshfeld Surface Analysis, Optical Properties, DFT, and Molecular Docking Studies

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

Polycyclic aromatic compounds, 2023-07, Vol.43 (6), p.5116-5138 [Periódico revisado por pares]

Philadelphia: Taylor & Francis

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