Insighting the optoelectronic, charge transfer and biological potential of benzo-thiadiazole and its derivatives.
Z Naturforsch C J Biosci
; 77(9-10): 403-415, 2022 Sep 27.
Article
in English
| MEDLINE | ID: covidwho-1793449
ABSTRACT
The current investigation applies the dual approach containing quantum chemical and molecular docking techniques to explore the potential of benzothiadiazole (BTz) and its derivatives as efficient electronic and bioactive materials. The charge transport, electronic and optical properties of BTz derivatives are explored by quantum chemical techniques. The density functional theory (DFT) and time dependent DFT (TD-DFT) at B3LYP/6-31G** level of theory utilized to optimize BTz and newly designed ligands at the ground and first excited states, respectively. The heteroatoms substitution effects on different properties of 4,7-bis(4-methylthiophene-2yl) benzo[c] [1,2,5]thiadiazole (BTz2T) as initial compound are studied at molecular level. Additionally, we also study the possible inhibition potential of COVID-19 from benzothiadiazole (BTz) containing derivatives by implementing the grid based molecular docking methods. All the newly designed ligands docked with the main protease (MPROPDB ID 6LU7) protein of COVID-19 through molecular docking methods. The studied compounds showed strong binding affinities with the binding site of MPRO ranging from -6.9 to -7.4 kcal/mol. Furthermore, the pharmacokinetic properties of the ligands are also studied. The analysis of these results indicates that the studied ligands might be promising drug candidates as well as suitable for photovoltaic applications.
Keywords
Full text:
Available
Collection:
International databases
Database:
MEDLINE
Main subject:
Thiadiazoles
/
COVID-19
Limits:
Humans
Language:
English
Journal:
Z Naturforsch C J Biosci
Year:
2022
Document Type:
Article
Affiliation country:
Znc-2021-0306
Similar
MEDLINE
...
LILACS
LIS