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N,N'-Diphenyldithiomalonodiamide: Structural Features, Acidic Properties, and In Silico Estimation of Biological Activity.

ABSTRACT: The spectral characteristics of dithiomalondianilide (N,N'-diphenyldithiomalonodiamide) were studied, and the dissociation constant was determined by potentiometric titration. Quantum-chemical methods at the B3LYP-D3BJ/6-311+G (2d,p) level were used to calculate the molecular geometry and vibrational spectra of the most stable tautomeric forms of dithiomalondianilide. The bioavailability parameters were calculated, and possible protein targets were predicted by the protein ligand docking method.

SUBMITTER: Sinotsko AE

PROVIDER: S-EPMC8680065 | biostudies-literature | 2021

REPOSITORIES: biostudies-literature

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N,N'-Diphenyldithiomalonodiamide: Structural Features, Acidic Properties, and In Silico Estimation of Biological Activity.

Sinotsko A E AE Bespalov A V AV Pashchevskaya N V NV Dotsenko V V VV Aksenov N A NA Aksenova I V IV

Russian journal of general chemistry 20211217 11

The spectral characteristics of dithiomalondianilide (N,N'-diphenyldithiomalonodiamide) were studied, and the dissociation constant was determined by potentiometric titration. Quantum-chemical methods at the B3LYP-D3BJ/6-311+G (2d,p) level were used to calculate the molecular geometry and vibrational spectra of the most stable tautomeric forms of dithiomalondianilide. The bioavailability parameters were calculated, and possible protein targets were predicted by the protein ligand d ...[more]

PMID: 34934303

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