Author(s):
Shubham S. Gadhave, Dhiraj D. Mohite, Vishwajeet S. Vader, K. S. Pathade, Javeed Y. Manure
Email(s):
krishna_anuj@rediffmail.com
DOI:
10.52711/0974-360X.2026.00424 
Address:
Shubham S. Gadhave, Dhiraj D. Mohite, Vishwajeet S. Vader, K. S. Pathade*, Javeed Y. Manure
Department of Pharmaceutical Chemistry, Appaseb Birnale College of Pharmacy, Shivaji University Kolhapur, Sangli-416416, Maharashtra, India.
*Corresponding Author
Published In:
Volume - 19,
Issue - 7,
Year - 2026
ABSTRACT:
2-Mercaptobenzimidazole (2-MBI), a heterocyclic compound with a thiol group at the 2-position, has demonstrated potential as a corrosion inhibitor and a precursor in pharmaceutical development. Recent studies have highlighted its antiviral properties, particularly against SARS-CoV-2. This study explores whether 2-MBI could be a useful treatment for COVID-19 by examining how it interacts with the virus on a molecular level and how the body processes and tolerates it. Molecular docking, using AutoDock Vina, evaluates the binding interactions of 2-MBI with the SARS-CoV-2 main protease (Mpro), crucial for viral replication. The study aims to determine the binding affinity and interaction profiles of 2-MBI, providing insights into its inhibitory potential. Additionally, ADMET analysis assesses the pharmacokinetic properties of 2-MBI, ensuring its viability for clinical applications by predicting absorption, distribution, metabolism, excretion, and toxicity. The combination of these computational approaches facilitates the identification of promising antiviral candidates with favourable safety profiles. Furthermore, the synergistic potential of 2-MBI with compound Z45617795 is explored to enhance therapeutic efficacy. This study underscores the significance of integrating molecular docking and ADMET studies in accelerating drug discovery efforts, potentially contributing to the development of effective treatments against COVID-19 and other viral infections.
Cite this article:
Shubham S. Gadhave, Dhiraj D. Mohite, Vishwajeet S. Vader, K. S. Pathade, Javeed Y. Manure. Docking and ADMET studies for investigating the anti-covid potency of 2-mercaptobenzimadazole in complex with Z45617795 protease. Research Journal of Pharmacy and Technology. 2026;19(7):2973-4. doi: 10.52711/0974-360X.2026.00424
Cite(Electronic):
Shubham S. Gadhave, Dhiraj D. Mohite, Vishwajeet S. Vader, K. S. Pathade, Javeed Y. Manure. Docking and ADMET studies for investigating the anti-covid potency of 2-mercaptobenzimadazole in complex with Z45617795 protease. Research Journal of Pharmacy and Technology. 2026;19(7):2973-4. doi: 10.52711/0974-360X.2026.00424 Available on: https://rjptonline.org/AbstractView.aspx?PID=2026-19-7-11
REFERENCES:
1. Kawasaki Y, Umemura T, Saito M, Momma J, Matsushima Y, Sekiguchi H, Matsumoto M, Sakemi K, Isama K, Inoue T, Kurokawa Y. Toxicity study of a rubber antioxidant, 2-mercaptobenzimidazole, by repeated oral administration to rats. The Journal of toxicological sciences. 1998 Feb 13;23(1):53-68.
2. Rizvi SF, Zhang H, Mehmood S, Sanad M. Synthesis of 99mTc-labeled 2-Mercaptobenzimidazole as a novel radiotracer to diagnose tumor hypoxia. Translational oncology. 2020 Dec 1;13(12):100854.
3. Khattab ES, Ragab A, Abol-Ftouh MA, Elhenawy AA. Therapeutic strategies for Covid-19 based on molecular docking and dynamic studies to the ACE-2 receptors, Furin, and viral spike proteins. Journal of Biomolecular Structure and Dynamics. 2022 Dec 19;40(23):13291-309.
4. Hosseini M, Chen W, Xiao D, Wang C. Computational molecular docking and virtual screening revealed promising SARS-CoV-2 drugs. Precision clinical medicine. 2021 Mar;4(1):1-6.
5. Ercan S, Çınar E. A molecular docking study of potential inhibitors and repurposed drugs against SARS-CoV-2 main protease enzyme. Journal of the Indian Chemical Society. 2021 Mar 1;98(3):100041.
6. Rai H, Barik A, Singh YP, Suresh A, Singh L, Singh G, Nayak UY, Dubey VK, Modi G. Molecular docking, binding mode analysis, molecular dynamics, and prediction of ADMET/toxicity properties of selective potential antiviral agents against SARS-CoV-2 main protease: an effort toward drug repurposing to combat COVID-19. Molecular Diversity. 2021 Aug;25:1905-27.
7. Meng XY, Zhang HX, Mezei M, Cui M. Molecular docking: a powerful approach for structure-based drug discovery. Current computer-aided drug design. 2011 Jun 1;7(2):146-57.
8. Torres PH, Sodero AC, Jofily P, Silva-Jr FP. Key topics in molecular docking for drug design. International journal of molecular sciences. 2019 Sep 15;20(18):4574.
9. Agu PC, Afiukwa CA, Orji OU, Ezeh EM, Ofoke IH, Ogbu CO, Ugwuja EI, Aja PM. Molecular docking as a tool for the discovery of molecular targets of nutraceuticals in diseases management. Scientific Reports. 2023 Aug 17;13(1):13398.
10. Pang X, Xu W, Liu Y, Li H, Chen L. The research progress of SARS-CoV-2 main protease inhibitors from 2020 to 2022. European Journal of Medicinal Chemistry. 2023 Sep 5;257:115491.
11. Burley SK, Bhikadiya C, Bi C, Bittrich S, Chao H, Chen L, Craig PA, Crichlow GV, Dalenberg K, Duarte JM, Dutta S. RCSB Protein Data bank: Tools for visualizing and understanding biological macromolecules in 3D. Protein Science. 2022 Dec;31(12):e4482.
12. Burley SK, Bhikadiya C, Bi C, Bittrich S, Chen L, Crichlow GV, Christie CH, Dalenberg K, Di Costanzo L, Duarte JM, Dutta S. RCSB Protein Data Bank: powerful new tools for exploring 3D structures of biological macromolecules for basic and applied research and education in fundamental biology, biomedicine, biotechnology, bioengineering and energy sciences. Nucleic acids research. 2021 Jan 8;49(D1):D437-51.
13. Bittrich S, Segura J, Duarte JM, Burley SK, Rose Y. RCSB protein data bank: Exploring protein 3D similarities via comprehensive structural alignments. Bioinformatics. 2024 Jun 13:btae370.
14. Thompson TN. Early ADME in support of drug discovery: the role of metabolic stability studies. Current drug metabolism. 2000 Nov 1;1(3):215-41.
15. Wishart DS. Improving early drug discovery through ADME modelling: an overview. Drugs in R & D. 2007 Nov;8:349-62.
16. Trott O, Olson AJ. AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. Journal of computational chemistry. 2010 Jan 30;31(2):455-61.
17. Eberhardt J, Santos-Martins D, Tillack AF, Forli S. AutoDock Vina 1.2. 0: New docking methods, expanded force field, and python bindings. Journal of chemical information and modeling. 2021 Jul 19;61(8):3891-8.