Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 1223, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.molstruc.2020.128917
Keywords
Donor-acceptor-maps; DFT; Antiradical-capacity; 2-mercaptobenzimidazole-and-cinnamic acids-derivates; DPPH circle; QSAR
Categories
Funding
- CONACYT [330102, 330098]
Ask authors/readers for more resources
The structures of thioethers I-III and the new amidic compounds 1(a-f)-3(a-f) were confirmed by NMR and elemental analysis. Antioxidant activity of these compounds were evaluated and showed promising results for the development of new antitumor and antimicrobial agents. QSAR model indicates that size and molecular shape are relevant for the antiradical activity of this compound family.
The structures of thioethers I-III and the new amidic compounds 1(a-f)-3(a-f) derived from 2-mercaptobenzimidazole (MBZ) and cinnamic acids were confirmed by NMR and elemental analysis. Antioxidant activity was evaluated by 1,1-diphenyl-2-picrylhydrazyl (DPPH circle) radical scavenging assay and 2,2-azinobis (3-ethyl benzothiazoline-6-sulfonic acid) ABTS circle+ radical cation decolorization method. Besides, donor-acceptor maps (DAM) and electrophilicity were calculated using DFT/B3LYP method with a 6-311G(d,p) basis set. MBZ, I-III and (1a-3a) compounds showed higher activity in vitro antioxidant assays, confirming with in silico studies that they are the best candidates. The findings found in antiradical activity suggest that these compounds could be promising in the development of new antitumor and antimicrobial agents. QSAR Molecular properties and topological descriptors of the synthesized compounds 1(a-f)-3(a-f) were calculated. The QSAR model indicates that the size and molecular shape are relevant for the antiradical activity for this family of compounds. (C) 2020 Elsevier B.V. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available