RETRACTED: Anti-inflammatory effect of functionalized sulfasalazine boron nitride nanocages on cardiovascular disease and breast cancer: An in-silico simulation

Hachem, Kadda; Opulencia, Maria Jade Catalan; Abdelbasset, Walid Kamal; Севбитов, А.В.; Kuzichkin, Oleg R.; Mohamed, Abdullah; Rad, Sahar Moazen; Salehi, Aref; Kaur, Jupinder; Kumar, Ravinder; Lup, Andrew Ng Kay; Nia, Ali Arian

doi:10.1016/j.molliq.2022.119030

Cited by 18 publications

(5 citation statements)

References 100 publications

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“…The details of the type of molecular interactions will be discussed in the following sections. Also, the ability of SSZ to interact with B 16 N 16 , B 15 GeN 16 and B 15 SiN 16 nanocages has been investigated by DFT study [ 80 ] and Anti-inflammatory effects on cardiovascular disease and breast cancer have been compared with pure SSZ. The calculation results have revealed that the preferred interaction of SSZ over considered nanocages has occurred through its pyridine ring.…”

Section: Resultsmentioning

confidence: 99%

Interaction of sulfasalazine with outer surface of boron-nitride nanotube as a drug carrier in aqueous solution: insights from quantum mechanics and Monte Carlo simulation

Ketabi,

Shalmashi,

Hallajian

2023

BMC Chemistry

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The improvement of the solubility of sulfasalazine in physiological media was the major aim of this study. Accordingly, BNNT inspected as a notable candidate for the carriage of this drug in aqueous media. For this purpose, four possible interactions of two tautomer of sulfasalazine with (9,0) boron-nitride nanotube were considered in aqueous media. The compounds were optimized in gas phase using density functional calculations. Solvation free energies and association free energies of the optimized structures were then studied by Monte Carlo simulation and perturbation method in water environment. Outcomes of quantum mechanical calculations presented that interaction of keto form of sulfasalazine produce the most stable complexes with boron-nitride nanotube in gas phase. Simulation results revealed that electrostatic interactions play a vital role in the intermolecular interaction energies after binding of drug and nanotube in aqueous solution. Results of association free energy calculations indicated that complexes of both two sulfasalazine tautomers (keto and enol) and nanotube were stable in solution. Computed solvation free energies in water showed that the interaction with boron-nitride nanotube significantly improved the solubility of sulfasalazine, which could improve its in vivo bioavailability.

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Section: Resultsmentioning

confidence: 99%

Interaction of sulfasalazine with outer surface of boron-nitride nanotube as a drug carrier in aqueous solution: insights from quantum mechanics and Monte Carlo simulation

Ketabi,

Shalmashi,

Hallajian

2023

BMC Chemistry

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“…126,127 Preliminary in silico studies on the properties of ne chemicals should also be used as a supplementary tool to streamline the commercialization of desired chemical syntheses. [128][129][130][131][132][133][134][135][136][137][138][139] The top ve chemicals with the highest energy expenditures are methanol, ethylene, ammonia, propylene, and benzene/toluene/xylene mixture. These important feedstock chemicals en route to other ne chemicals and commodities.…”

Section: Challenge (V): Minimizing Energy Generation Costs Of Chemica...mentioning

confidence: 99%

Sustainable energy technologies for the Global South: challenges and solutions toward achieving SDG 7

Lup

Soni

Keenan

et al. 2023

Environ. Sci.: Adv.

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“…Sulfasalazine (SSZ) is a conjugate of sulfapyridine (SPD) and 5-aminosalicylic acid (5-ASA) connected by an azo bond and metabolized in the colon by bacterial azoreductase, resulting in a reduction of the azo linkage and release of SPD and 5-ASA [ 1 , 2 ]. SSZ, a prodrug developed for the treatment of rheumatoid arthritis (RA), juvenile rheumatoid arthritis (JRA), ulcerative colitis (UC), and inflammatory bowel disease, has the potential to alleviate symptoms of pre-eclampsia.…”

Section: Introductionmentioning

confidence: 99%

Theoretical and experimental studies on sulfasalazine interactions with poly (lactic acid): Impact of hydrogen bonding and charge transfer interactions on molecular structure, electronic and optical properties

Safa,

Sheibani,

Baei

et al. 2024

Heliyon

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RETRACTED: Anti-inflammatory effect of functionalized sulfasalazine boron nitride nanocages on cardiovascular disease and breast cancer: An in-silico simulation

Cited by 18 publications

References 100 publications

Interaction of sulfasalazine with outer surface of boron-nitride nanotube as a drug carrier in aqueous solution: insights from quantum mechanics and Monte Carlo simulation

Interaction of sulfasalazine with outer surface of boron-nitride nanotube as a drug carrier in aqueous solution: insights from quantum mechanics and Monte Carlo simulation

Sustainable energy technologies for the Global South: challenges and solutions toward achieving SDG 7

Theoretical and experimental studies on sulfasalazine interactions with poly (lactic acid): Impact of hydrogen bonding and charge transfer interactions on molecular structure, electronic and optical properties

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