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

A E Sinotsko; A V Bespalov; N V Pashchevskaya; V V Dotsenko; N A Aksenov; I V Aksenova

doi:10.1134/S1070363221110037

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

Russ J Gen Chem. 2021;91(11):2136-2150. doi: 10.1134/S1070363221110037. Epub 2021 Dec 17.

Authors

A E Sinotsko¹, A V Bespalov¹, N V Pashchevskaya¹, V V Dotsenko^{1

2}, N A Aksenov², I V Aksenova²

Affiliations

¹ Kuban State University, 350040 Krasnodar, Russia.
² North Caucasus Federal University, 355009 Stavropol, Russia.

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.

Keywords: calculated biological activity; dithiomalondianilide; methylene active thioamides; potentiometric determination of the dissociation constant; tautomerism.