Quantum chemical calculations, molecular docking, Hirshfeld surface analysis, biological activity, and characterizations (IR and NMR) of cadmium complex of triple sulfa drugs constituent sulfamethazine

Dubey, Rajni; Patel, Bharat D.; Pandya, Sachin B.; Socha, Bhavesh N.; Chaudhary, Kaushik P.; Chavda, Bhavin R.; Patel, Maheshkumar K.; Patel, Urmila H.

doi:10.1080/24701556.2020.1839767

Cited by 8 publications

(2 citation statements)

References 35 publications

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“…The final binding orientation among all possible conformation having optimal energy is considered as a docked pose with minimum energy, which shows that minor groove mode plays a predominant role in the interaction (Fig. 11 ) 45 , 93 – 95 . The relative binding energy of the docked structure was found − 213.45 kJ mol −1 .…”

Section: Resultsmentioning

confidence: 99%

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: Resultsmentioning

confidence: 99%

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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“…In order to determine the cytotoxicity of African medicinal plants, various bioassays and a variety of different cell lines have been used. In addition, the extraction of solvents differing in polarity has been used to remove various parts of plants, adding to the wide range of African plants cytotoxicity findings [7][8][9][10].…”

Section: Introductionmentioning

confidence: 99%

Cytotoxicity Study

Chavda¹,

Socha²

2021

Cytotoxicity - New Insights Into Toxic Assessment

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The nature of being poisonous to cells is cytotoxicity. A number of cell fates can result in the treatment of cells with a cytotoxic compound. In this study, the nauplii were exposed to different concentrations of compounds for 24 hours. Experiments were concluded with control and different concentration of the compound. The whole set was triplicate to get an accurate result. The LC50 was determined from the best fit line, of a graph of % mortality vs. concentration of nauplii. The LC50 value was obtained from the antilogarithm of log [complex] at 50% mortality (LC50), all data were collected from three independent experiments.

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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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Quantum chemical calculations, molecular docking, Hirshfeld surface analysis, biological activity, and characterizations (IR and NMR) of cadmium complex of triple sulfa drugs constituent sulfamethazine

Cited by 8 publications

References 35 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

Cytotoxicity Study

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

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