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• W2409704629 endingPage "10465" @default.
• W2409704629 startingPage "10456" @default.
• W2409704629 abstract "Hydrolysis of NAMI-A in NAMI-A-HSA (HSA = human serum albumin) and nitrosylation of hydrolyzed NAMI-A-HSA adduct have been studied in detail using density functional theory method. It has been observed that the chloride exchange reaction with water in the NAMI-A-HSA adduct follows an interchange dissociative mechanism passing through an unstable heptacoordinated activated complex. The computed free energy of activation (ΔG) and rate constant (k) for the hydrolysis process in aqueous medium are observed to be 24.85 kcal mol(-1) and 3.81 × 10(-6) s(-1), respectively. Nitrosylation of hydrolyzed NAMI-A-HSA adduct with nitric oxide is found to be thermodynamically more favorable with the incorporation of solvent effect and provides a detailed understanding related to the antimetastatic activity of the NAMI-A drug. This investigation shows that nitric oxide coordinates linearly to NAMI-A-HSA adduct leading to the reduction of ruthenium(III) to more active ruthenium(II), with the reduction potential of -2.32 V. Negative relative solvation and relative binding free energies suggest that the hydrolysis and nitrosylation reactions are found to be thermodynamically favorable and faster. Our computed results provide a detailed thermodynamics and kinetics which may be highly beneficial for understanding antimetastatic activity as well as the nitric oxide scavenging ability of NAMI-A." @default.
• W2409704629 created "2016-06-24" @default.
• W2409704629 creator A5024153529 @default.
• W2409704629 creator A5075335085 @default.
• W2409704629 date "2015-07-31" @default.
• W2409704629 modified "2023-09-24" @default.
• W2409704629 title "Quantum Chemical Studies on Detail Mechanism of Nitrosylation of NAMI-A-HSA Adduct" @default.
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• W2409704629 doi "https://doi.org/10.1021/acs.jpcb.5b05071" @default.
• W2409704629 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26151453" @default.
• W2409704629 hasPublicationYear "2015" @default.
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