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Insighting the optoelectronic, charge transfer and biological potential of benzo-thiadiazole and its derivatives

  • Aijaz Rasool Chaudhry ORCID logo EMAIL logo , Muhanad Alhujaily , Shabbir Muhammad EMAIL logo , Gamal A. Elbadri , Tareg M. Belali and Abdullah G. Al-Sehemi
Published/Copyright: April 20, 2022
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Zeitschrift für Naturforschung C
From the journal Zeitschrift für Naturforschung C Volume 77 Issue 9-10

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 (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.

Keywords: ADME property; antiviral activity; binding energy; heteroatoms substitutions; molecular docking
Corresponding author: Aijaz Rasool Chaudhry, Department of Physics, College of Science, University of Bisha, Bisha 61922, P.O. Box 334, Saudi Arabia; and Deanship of Scientific Research, University of Bisha, Bisha 61922, P.O. Box 551, Saudi Arabia, E-mail: ; and Shabbir Muhammad, Department of Chemistry, College of Science, King Khalid University, Abha 61413, P.O. Box 9004, Saudi Arabia, E-mail:

Funding source: King Khalid University

Award Identifier / Grant number: 2-N-20/22

Funding source: University of Bisha

Acknowledgments

The 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.

  1. Author contribution: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.

  2. Research funding: 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.

  3. Conflict of interest statement: The authors declare no conflicts of interest regarding this article.

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Supplementary Material

The online version of this article offers supplementary material (https://doi.org/10.1515/znc-2021-0306).

Received: 2021-11-30
Accepted: 2022-03-17
Published Online: 2022-04-20
Published in Print: 2022-09-27

© 2022 Walter de Gruyter GmbH, Berlin/Boston

Articles in the same Issue

  1. Frontmatter
  2. Review Article
  3. Combatting persisted and biofilm antimicrobial resistant bacterial by using nanoparticles
  4. Research Articles
  5. Effect of oligosaccharides on the antioxidant, lipid and inflammatory profiles of rats with streptozotocin-induced diabetes mellitus
  6. A new acylated flavone glycoside, in vitro antioxidant and antimicrobial activities from Saudi Diospyros mespiliformis Hochst. ex A. DC (Ebenaceae) leaves
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  8. Insighting the optoelectronic, charge transfer and biological potential of benzo-thiadiazole and its derivatives
  9. Utilizing response surface methodology to evaluate the process parameters of indigenous cucumber fermentation
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https://doi.org/10.1515/znc-2021-0306
Keywords for this article
ADME property; antiviral activity; binding energy; heteroatoms substitutions; molecular docking

Articles in the same Issue

  1. Frontmatter
  2. Review Article
  3. Combatting persisted and biofilm antimicrobial resistant bacterial by using nanoparticles
  4. Research Articles
  5. Effect of oligosaccharides on the antioxidant, lipid and inflammatory profiles of rats with streptozotocin-induced diabetes mellitus
  6. A new acylated flavone glycoside, in vitro antioxidant and antimicrobial activities from Saudi Diospyros mespiliformis Hochst. ex A. DC (Ebenaceae) leaves
  7. Biogenic synthesis of gold nanoparticles using Artemia urumiana extract and five different thermal accelerated techniques: fabrication and characterization
  8. Insighting the optoelectronic, charge transfer and biological potential of benzo-thiadiazole and its derivatives
  9. Utilizing response surface methodology to evaluate the process parameters of indigenous cucumber fermentation
  10. Synthesis, antimicrobial activity and modeling studies of thiazoles bearing pyridyl and triazolyl scaffolds
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