Effects of black cumin-based antimalarial drug loaded with nano-emulsion of bovine and human serum albumins by spectroscopic and molecular docking studies

Mohapatra, Priyadarshini; Chandrasekaran, N.

doi:10.1016/j.heliyon.2022.e12677

Cited by 11 publications

(3 citation statements)

References 48 publications

(72 reference statements)

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“…Jia et al, in a recent study, confirmed the binding properties of chlorogenic acid against BSA and they recorded the interactions with the amino acid residue including Arg144, Arg458, Asp108, Arg435, Thr190, Leu454 [102] . Mohapatra and Chandrasekaran investigated the binding interactions of Mefloquine‐loaded black cumin seed oil nanoemulsion for detailed analysis of antimalarial activity and determined −6.57 kcal/mol binding affinity with the hydrogen bonds with Arg347, 483, and Arg484 for Thymoquinone [103] . In another study, Patel et al studied the interactions between tizanidine and serum albumins by molecular docking, suggesting conventional hydrogen bond interactions and the van der Waals with −26.65 kJ/mol binding affinity [104] .…”

Section: Resultsmentioning

confidence: 91%

“…[102] Mohapatra and Chandrasekaran investigated the binding interactions of Mefloquine-loaded black cumin seed oil nanoemulsion for detailed analysis of antimalarial activity and determined À 6.57 kcal/mol binding affinity with the hydrogen bonds with Arg347, 483, and Arg484 for Thymoquinone. [103] In another study, Patel et al studied the interactions between tizanidine and serum albumins by molecular docking, suggesting conventional hydrogen bond interactions and the van der Waals with À 26.65 kJ/mol binding affinity. [104] Therefore, all the molecules optimized for this study were analyzed against Bovine Serum Albumin by molecular docking methods.…”

Section: Molecular Docking Analysismentioning

confidence: 99%

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Green Synthesis of Pyrrole Derivatives Catalyzed by Molecular Sieves: DFT, ADMT, and Molecular Docking Investigations

Serdaroğlu,

Uludağ,

Üstün

2024

ChemistrySelect

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A new synthetic methodology for the preparation by a different alternative method of five aryl pyrrole derivatives is produced from the corresponding ketoximes, giving diverse five‐membered N‐heterocycles in satisfactory yields. For the first time in literature, the synthetic catalyst molecular sieves were described. The simplicity and high response yield of this procedure are its standout qualities. Additionally, spectroscopic techniques (FT‐IR, 1H NMR, 13C NMR, elemental analysis) were used to confirm the structures of all synthesized compounds. FT‐IR and NMR computations with B3LYP/6‐311G** level by utilizing the G09 W package were performed to compare with observed data and evaluate the structural confirmation of novel pyrrole derivatives. Then, the lipophilic characterization and water solubility were computed to enlighten the physicochemical attitude. The ADMT properties were calculated to elucidate the possible bioavailability tendencies of the compounds and the adverse behaviour in terms of both medicinal and environmental. FMO analyses were also conducted to indicate/show the reactivity tendencies and possible regions. The molecular docking analyses of the optimized molecules were performed against Bovine Serum Albumin and Leukemia Inhibitory Factor. In conclusion, this study underscores the crucial role of green chemistry principles in developing novel synthetic methodologies, using environmentally benign catalysts like zeolite 3 Å.

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Section: Resultsmentioning

confidence: 91%

Section: Molecular Docking Analysismentioning

confidence: 99%

Green Synthesis of Pyrrole Derivatives Catalyzed by Molecular Sieves: DFT, ADMT, and Molecular Docking Investigations

Serdaroğlu,

Uludağ,

Üstün

2024

ChemistrySelect

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“…The present focus in biomedical research is studying the interaction between nanotechnology-based drug carriers and proteins to learn more about the potential structural alterations that may result from it. Therefore, a variety of spectroscopic techniques were used, including fluorescence spectrophotometry and UV–visible spectrophotometry, which assess the nanoemulsion protein interaction in conjunction with potential variations in the aromatic residue environment, FTIR, and which assess changes in secondary structural conformations [ [19] , [20] , [21] ]. Additionally, the current study is anticipated to shed light on the implications of biosafety on pharmacology and the biological and therapeutic effects of drugs loaded into eugenol-based nanoemulsions.…”

Section: Introductionmentioning

confidence: 99%

Interaction of eugenol-based anti-tuberculosis nanoemulsion with bovine serum albumin: A spectroscopic study including Rifampicin, Isoniazid, Pyrazinamide, and Ethambutol

Mohan Menon,

et al. 2024

Heliyon

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Novel pH‐sensitive gellan gum–ε‐polylysine hydrogel microspheres for sulforaphene delivery

Qu,

Li,

Chen

et al. 2024

J Sci Food Agric

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BACKGROUNDThis study aimed to improve the stability and utilization of sulforaphene (SFE) and to enhance the intestinal stability and pH‐sensitive release of SFE in the gastrointestinal tract. To achieve this objective, calcium chloride (CaCl2) was used as a crosslinking agent to fabricate novel SFE‐loaded gellan gum (GG)‐ε‐polylysine (ε‐PL) pH‐sensitive hydrogel microspheres by using the ionic crosslinking technique.RESULTSThe molecular docking results of GG, ε‐PL, and SFE were good and occurred in the natural state. The loading efficiency (LE) of all samples was above 70%. According to the structural characterization results, GG and ε‐PL successfully embedded SFE in a three‐dimensional network structure through electrostatic interaction. The swelling characteristics and in vitro release results revealed that the microspheres were pH‐sensitive, and SFE was mainly retained inside the hydrogel microsphere in the stomach, and subsequently released in the intestine. The result of cytotoxicity assay showed that the hydrogel microspheres were non‐toxic and had an inhibitory effect on human colon cancer Caco‐2 cells.CONCLUSIONThus, the hydrogel microspheres could improve SFE stability and utilization and achieve the intestinal targeted delivery of SFE. © 2024 Society of Chemical Industry.

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Effects of black cumin-based antimalarial drug loaded with nano-emulsion of bovine and human serum albumins by spectroscopic and molecular docking studies

Cited by 11 publications

References 48 publications

Green Synthesis of Pyrrole Derivatives Catalyzed by Molecular Sieves: DFT, ADMT, and Molecular Docking Investigations

Green Synthesis of Pyrrole Derivatives Catalyzed by Molecular Sieves: DFT, ADMT, and Molecular Docking Investigations

Interaction of eugenol-based anti-tuberculosis nanoemulsion with bovine serum albumin: A spectroscopic study including Rifampicin, Isoniazid, Pyrazinamide, and Ethambutol

Novel pH‐sensitive gellan gum–ε‐polylysine hydrogel microspheres for sulforaphene delivery

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