Lipophilicity, gas-phase optimized geometry, quantum chemical calculations, Hirshfeld surface analysis, energy frameworks, and molecular docking studies of novel (Z)-2-((3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl)methylene)-3,4-dihydronaphthalen-1(2H)-one

Dodeja, Khushbu K.; Bhola, Yogesh O.; Socha, Bhavesh N.; Alalawy, Mohammed Dawood; Dubey, Rajni; Pandya, Sachin B.; Padariya, Taruna J.; Naliapara, Yogesh T.

doi:10.1080/24701556.2021.1983839

Cited by 3 publications

(1 citation statement)

References 32 publications

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“…9 Homo (− 5.407 eV) and Lumo (− 1.279 eV) energy represents an ability to donate and accept the electron. The electronic absorption agrees with the transition from the ground to the first excited state which is largely described by one electron excitation from the highest occupied molecular orbital to the lowest unoccupied molecular orbital 46 , 82 . The wide energy difference between Homo and Lumo points towards the stability of the molecules and this energy gap (4.128 eV) reflects the chemical activity of the molecule.…”

Section: Resultssupporting

confidence: 72%

Visible light-driven photocatalysts, quantum chemical calculations, ADMET-SAR parameters, and DNA binding studies of nickel complex of sulfadiazine

Pandya,

Socha,

Dubey

et al. 2023

Sci Rep

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A 3D-supramolecular nickel integrated Ni-SDZ complex was synthesized using sodium salt of sulfadiazine as the ligand and nickel(II) acetate as the metal salt using a condensation process and slow evaporation approach to growing the single crystal. The metal complex was characterized for its composition, functional groups, surface morphology as well as complex 3D structure, by resorting to various analytical techniques. The interacting surface and stability as well as reactivity of the complex were carried out using the DFT platform. From ADMET parameters, human Intestinal Absorbance data revealed that the compound has the potential to be well absorbed, and also Ni-SDZ complex cannot cross the blood–brain barrier (BBB). Additionally, the complex's DNA binding affinity and in-vivo and in-vitro cytotoxic studies were explored utilizing UV–Vis absorbance titration, viscosity measurements, and S. pombe cells and brine shrimp lethality tests. In visible light radiation, the Ni-SDZ complex displayed exceptional photo-degradation characteristics of approximately 70.19% within 70 min against methylene blue (MB).

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Section: Resultssupporting

confidence: 72%

Visible light-driven photocatalysts, quantum chemical calculations, ADMET-SAR parameters, and DNA binding studies of nickel complex of sulfadiazine

Pandya,

Socha,

Dubey

et al. 2023

Sci Rep

Self Cite

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show abstract

Silver-Based 3D-Supramolecular Metal–Organic Framework: Crystallographic Evaluation, Antibiotic, Anticancer, and Visible-Light-Driven Photocatalytic Activity

Socha,

Pandya,

Patel

et al. 2023

J Inorg Organomet Polym

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1-D MOF [Ag ₂ (C ₁₀ H ₁₀ N ₃ O ₃ S) ₂ (C ₄ H ₈ N) ₂ ]n: photocatalytic treatment, crystallographic evaluation, ADMET parameters, CT-DNA and anticancer activity

Socha

Pandya

Patel

et al. 2023

Journal of Biomolecular Structure and Dynamics

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Lipophilicity, gas-phase optimized geometry, quantum chemical calculations, Hirshfeld surface analysis, energy frameworks, and molecular docking studies of novel (Z)-2-((3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl)methylene)-3,4-dihydronaphthalen-1(2H)-one

Cited by 3 publications

References 32 publications

Visible light-driven photocatalysts, quantum chemical calculations, ADMET-SAR parameters, and DNA binding studies of nickel complex of sulfadiazine

Visible light-driven photocatalysts, quantum chemical calculations, ADMET-SAR parameters, and DNA binding studies of nickel complex of sulfadiazine

Silver-Based 3D-Supramolecular Metal–Organic Framework: Crystallographic Evaluation, Antibiotic, Anticancer, and Visible-Light-Driven Photocatalytic Activity

1-D MOF [Ag ₂ (C ₁₀ H ₁₀ N ₃ O ₃ S) ₂ (C ₄ H ₈ N) ₂ ]n: photocatalytic treatment, crystallographic evaluation, ADMET parameters, CT-DNA and anticancer activity

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Lipophilicity, gas-phase optimized geometry, quantum chemical calculations, Hirshfeld surface analysis, energy frameworks, and molecular docking studies of novel (Z)-2-((3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl)methylene)-3,4-dihydronaphthalen-1(2H)-one

Cited by 3 publications

References 32 publications

Visible light-driven photocatalysts, quantum chemical calculations, ADMET-SAR parameters, and DNA binding studies of nickel complex of sulfadiazine

Visible light-driven photocatalysts, quantum chemical calculations, ADMET-SAR parameters, and DNA binding studies of nickel complex of sulfadiazine

Silver-Based 3D-Supramolecular Metal–Organic Framework: Crystallographic Evaluation, Antibiotic, Anticancer, and Visible-Light-Driven Photocatalytic Activity

1-D MOF [Ag 2 (C 10 H 10 N 3 O 3 S) 2 (C 4 H 8 N) 2 ]n: photocatalytic treatment, crystallographic evaluation, ADMET parameters, CT-DNA and anticancer activity

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1-D MOF [Ag ₂ (C ₁₀ H ₁₀ N ₃ O ₃ S) ₂ (C ₄ H ₈ N) ₂ ]n: photocatalytic treatment, crystallographic evaluation, ADMET parameters, CT-DNA and anticancer activity