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dc.contributor.authorChaudhry, Aijaz Rasool
dc.contributor.authorAlhujaily, Muhanad
dc.contributor.authorMuhammad, Shabbir
dc.contributor.authorElbadri, Gamal A.
dc.contributor.authorBelali, Tareg M.
dc.contributor.authorAl-Sehemi, Abdullah G.
dc.date.accessioned2022-04-24T06:34:04Z
dc.date.available2022-04-24T06:34:04Z
dc.date.issued2022-04-20
dc.identifier.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
dc.identifier.issn0939-5075
dc.identifier.issn1865-7125
dc.identifier.doi10.1515/znc-2021-0306
dc.identifier.urihttp://hdl.handle.net/10754/676448
dc.description.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
dc.description.sponsorshipThe 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
dc.description.sponsorshipThe 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
dc.publisherWalter de Gruyter GmbH
dc.relation.urlhttps://www.degruyter.com/document/doi/10.1515/znc-2021-0306/html
dc.titleInsighting the optoelectronic, charge transfer and biological potential of benzo-thiadiazole and its derivatives
dc.typeArticle
dc.identifier.journalZeitschrift für Naturforschung C
dc.contributor.institutionDepartment of Physics , College of Science, University of Bisha , Bisha 61922, P.O. Box 334 , Saudi Arabia
dc.contributor.institutionDeanship of Scientific Research , University of Bisha , Bisha 61922, P.O. Box 551 , Saudi Arabia
dc.contributor.institutionFaculty of Applied Medical Sciences , University of Bisha , 255, Al Nakhil , Bisha 67714 , Saudi Arabia
dc.contributor.institutionDepartment of Chemistry , College of Science, King Khalid University , Abha 61413 , P.O. Box 9004 , Saudi Arabia
dc.contributor.institutionDepartment of Biology , College of Science, University of Bisha , Bisha 61922, P.O. Box 334 , Saudi Arabia
kaust.acknowledged.supportUnitSupercomputing Laboratory


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