Calisir, Umit published the artcileSynthesis, characterizations of aryl-substituted dithiodibenzothioate derivatives, and investigating their anti-Alzheimer¡äs properties, Application of 2,2′-Dithiodibenzoic acid, the publication is Journal of Biomolecular Structure and Dynamics, database is CAplus and MEDLINE.
The main objective of the present study was to synthesize potential inhibitor/activators of AChE and hCA I-II enzymes, which was thought to be directly related to Alzheimer¡äs disease. Dithiodibenzothioate compounds were synthesized by thioesterification. HOMO-LUMO calculations and electronic properties of all synthesized compounds were comprehensively illuminated with a semi-empirical MO (SEMO) package for organic and inorganic systems using Austin Model 1 (AM1)-Hamiltonian as implemented in the VAMP module of Materials Studio. In addition, the inhibition effects of these compounds for AChE and hCA I-II in vitro conditions were investigated. It was revealed that compounds I [R = 2-Me, 3-Me, 4-Me, 2-MeO, 3-MeO, 4-MeO] inhibited the AChE under in vitro conditions. Compound I [R = 2-Me] activated the enzyme hCA I while compounds I [R = 3-Me, 4-Me, 2-MeO] inhibited it. Compounds I [R = 3-MeO, 4-MeO], on the other hand, did not exhibit a regular inhibition profile. Similarly, compound I [R = 2-Me] activated the hCA II enzyme whereas compounds I [R = 3-Me, 4-Me, 2-MeO, 3-MeO] inhibited it. CompoundI [R = 4-MeO] did not have a consistent inhibition profile for hCA II. Docking studies were performed with the compounds against AChE and hCA I-II receptors using induced-fit docking method. Mol. Dynamics (MD) simulations for best effective three protein-ligand couple were conducted to explore the binding affinity of the considered compounds in semi-real in-silico conditions. Along with the MD results, compound I [R = 2-Me]-based protein complexes were found more stable than compound I [R = 3-MeO].
Journal of Biomolecular Structure and Dynamics published new progress about 119-80-2. 119-80-2 belongs to catalysis-chemistry, auxiliary class sulfides,Carboxylic acid,Benzene, name is 2,2′-Dithiodibenzoic acid, and the molecular formula is C14H10O4S2, Application of 2,2′-Dithiodibenzoic acid.
Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia