Insighting the optoelectronic, charge transfer and biological potential of benzo-thiadiazole and its derivatives
AuthorsChaudhry, Aijaz Rasool
Elbadri, Gamal A.
Belali, Tareg M.
Al-Sehemi, Abdullah G.
Permanent link to this recordhttp://hdl.handle.net/10754/676448
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AbstractThe 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 (MPRO:PDB 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
CitationChaudhry, A. R., Alhujaily, M., Muhammad, S., Elbadri, G. A., Belali, T. M., & Al-Sehemi, A. G. (2022). Insighting the optoelectronic, charge transfer and biological potential of benzo-thiadiazole and its derivatives. Zeitschrift Für Naturforschung C, 0(0). https://doi.org/10.1515/znc-2021-0306
SponsorsThe authors are thankful to the Institute of Research and Consulting Studies at King Khalid University, Abha, Kingdom of Saudi Arabia for supporting this research through Grant Number 2-N-20/22 and the support of Research Center for Advanced Materials Science is highly acknowledged. For computer time, this research used the resources of the Supercomputing Laboratory, King Abdullah University of Science & Technology (KAUST), Thuwal, Saudi Arabia
The authors acknowledge the Deanship of Scientific Research at University of Bisha for supporting this research through Research Support Program for High-Quality Publications. The authors from King Khalid University also appreciate the funding from Institute of Research and Consulting Studies at King Khalid University
PublisherWalter de Gruyter GmbH
JournalZeitschrift für Naturforschung C