Detection of sulfasalazine drug by pure and doped boron nitride nanoclusters in solvent and gas phases using the DFT and TD-DFT calculation

Saleh, Raed Obaid; Ansari, Mohammad Javed; Hamza, Ammar Ali; Solanki, Reena; Awadh, Sura A.; Sharma, Himanshu; Kzar, Hamzah H.; Mustafa, Yasser Fakri

doi:10.1016/j.inoche.2022.109804

Cited by 5 publications

(2 citation statements)

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“…Our quantitative results are comparable to another research that recently determined the adsorption energies of SSZ and B 16 N 16 nano cluster by DFT (PBE1PBE1/6-311G (d, p) method [ 23 ]. The adsorption energies of SSZ and B 16 N 16 nano cluster through pyridine ring, sulfonamide and carbonyl group have been about − 24.58, − 9.32, and − 16.00 kcal mol −1 and, so the interaction of SSZ and B16N16 from pyridine ring has been preferred.…”

Section: Resultssupporting

confidence: 88%

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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: Resultssupporting

confidence: 88%

“…Recently, the adsorption of SSZ on the B16N16 nanocluster has been investigated using DFT/PBE1PBE1/6-311G (d, p) calculations [ 23 ]. Then doped Al and Si atoms instead of a B atom in the B16N16 have been studied to propose an efficient sensor for SSZ.…”

Section: Introductionmentioning

confidence: 99%