Synthesis, in vitro and in silico antitumor evaluation of 3-(2,6-dichlorophenyl)-1,5-diphenylpentane-1,5‑dione: Structure, spectroscopic, RDG, Hirshfeld and DFT based analyses

Dhandapani, A.; Veeramanikandan, S.; Kumar, Raju Suresh; Almansour, Abdulrahman I.; Subashchandrabose, S.; Suresh, J.; Arulraj, R.; Gajalakshmi, D.

doi:10.1016/j.molstruc.2021.132002

Cited by 11 publications

(2 citation statements)

References 60 publications

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“…This method gives the information about the presence of strong and weak hydrogen bonds. This analysis of electron density (ρ) at different characteristic points is developed by Bader 85 , 86 . So, to understand the non-covalent interactions existing within the studied molecule, AIM analysis was performed.…”

Section: Resultsmentioning

confidence: 99%

Synthesis, spectroscopic, topological, hirshfeld surface analysis, and anti-covid-19 molecular docking investigation of isopropyl 1-benzoyl-4-(benzoyloxy)-2,6-diphenyl-1,2,5,6-tetrahydropyridine-3-carboxylate

Ramalingam

Murugavel²,

Sambandam

et al. 2022

Heliyon

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Section: Resultsmentioning

confidence: 99%

Synthesis, spectroscopic, topological, hirshfeld surface analysis, and anti-covid-19 molecular docking investigation of isopropyl 1-benzoyl-4-(benzoyloxy)-2,6-diphenyl-1,2,5,6-tetrahydropyridine-3-carboxylate

Ramalingam

Murugavel²,

Sambandam

et al. 2022

Heliyon

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“…It illustrates the relative contribution (in percentage) of the major intermolecular contacts associated with it. The 2D fingerprint plots complement the Hirshfeld surface by providing quantitative information on the nature and type of intermolecular contacts [42][43][44][45][46][47]. The most important interaction is H-H, which contributes 48.3% to the overall crystal packing.…”

Section: Hirshfeld Surface Analysismentioning

confidence: 99%

Synthesis, computational studies, and Hirshfeld surface analysis of 2H-chromen-2-one and imine derivatives

et al. 2023

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Some 2H-chromen-2-one and imine derivatives have been synthesized through a one-pot condensation of aldehydes, diethyl malonate, and amine compounds. The compounds obtained have been characterized using FTIR, NMR, GC-MS, and elemental analysis. The single-crystal X-ray structure of 3-[piperidine-1-carbonyl]-2H-chromen-2-one (2) has been presented. Compound 2, recrystallized in the monoclinic space C2/c (no. 15), a = 16.654(15) Å, b = 8.789(7) Å, c = 18.460(18) Å, β = 102.89(5)°, V = 2634(4) Å3, Z = 8, T = 296(2) K, μ(MoKα) = 0.091 mm-1, Dcalc = 1.298 g/cm3, 17626 reflections measured (4.528° ≤ 2Θ ≤ 57.446°), 3321 unique (Rint = 0.0313, Rsigma = 0.0257) which were used in all calculations. The final R1 was 0.0441 (I > 2σ(I)) and wR2 was 0.1329 (all data). The experimental bond lengths, bond angles, and other topological properties of compound 2 were compared with the DFT calculated results, the comparison showed good agreement with each other with varying level deviations. The energy levels of HOMO and LUMO, as well as the global chemical reactivity descriptors of representative compound 2, have been presented. A discussion of the Hirshfeld surface analysis of compound 2 has been carried out to provide insight into its structural properties.

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Conformation and vibrational spectroscopic analysis of 2,6-bis(4-fluorophenyl)-3,3-dimethylpiperidin-4-one (BFDP) by DFT method: A potent anti-Parkinson’s, anti-lung cancer, and anti-human infectious agent

Arumugam,

Ramalingam,

Guerroudj

et al. 2023

Heliyon

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Synthesis, in vitro and in silico antitumor evaluation of 3-(2,6-dichlorophenyl)-1,5-diphenylpentane-1,5‑dione: Structure, spectroscopic, RDG, Hirshfeld and DFT based analyses

Cited by 11 publications

References 60 publications

Synthesis, spectroscopic, topological, hirshfeld surface analysis, and anti-covid-19 molecular docking investigation of isopropyl 1-benzoyl-4-(benzoyloxy)-2,6-diphenyl-1,2,5,6-tetrahydropyridine-3-carboxylate

Synthesis, spectroscopic, topological, hirshfeld surface analysis, and anti-covid-19 molecular docking investigation of isopropyl 1-benzoyl-4-(benzoyloxy)-2,6-diphenyl-1,2,5,6-tetrahydropyridine-3-carboxylate

Synthesis, computational studies, and Hirshfeld surface analysis of 2H-chromen-2-one and imine derivatives

Conformation and vibrational spectroscopic analysis of 2,6-bis(4-fluorophenyl)-3,3-dimethylpiperidin-4-one (BFDP) by DFT method: A potent anti-Parkinson’s, anti-lung cancer, and anti-human infectious agent

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