Author(s):
Nisha Dhir, Pankaj Sharma, Rajesh Asija, Manjinder Singh, Jaya Sharma
Email(s):
nishadhirtalwaniya@gmail.com
DOI:
10.52711/0974-360X.2026.00403 
Address:
Nisha Dhir1*, Pankaj Sharma2, Rajesh Asija3, Manjinder Singh4, Jaya Sharma5
1PhD Scholar, Apex University, Jaipur, India.
2Dean, Pharmacy, Apex University, Jaipur, India.
3Principal, Maharishi Arvind Institute of Pharmacy, RUHS, Jaipur, India.
4Associate Professor, Chitkara College of Pharmacy, Chitkara University, Punjab, India.
5Principal, Pharmacy, Apex University, Jaipur, India.
*Corresponding Author
Published In:
Volume - 19,
Issue - 6,
Year - 2026
ABSTRACT:
Chalcone derivatives are widely recognized for their broad range of biological activities, including anti-bacterial, anti-inflammatory and anticancer effects. This study focused on assessing the binding potential of selected heterocyclic chalcone compounds with the Cyclooxygenase-2 (COX-2) enzyme, a crucial player in inflammation and immune regulation, using molecular docking methods. The designed chalcones were scrutinized based on docking and pharmacokinetic assessments. The 3D crystal structure of COX-2 was retrieved from the Protein Data Bank, and docking studies were carried out using Discovery studio. Among the tested compounds, several showed good binding affinity, with compound C-7 exhibiting the strongest interaction. Key residue like Leu352 and Ala 527 were involved in hydrogen bonding and hydrophobic interactions. These results indicate that chalcone derivatives could serve as promising candidates for COX-2 inhibitors and explored further investigation in drug development of anti-inflammatory drugs.
Cite this article:
Nisha Dhir, Pankaj Sharma, Rajesh Asija, Manjinder Singh, Jaya Sharma. Molecular Docking Study of Chalcone Derivatives as Potential Inhibitors of COX-2. Research Journal Pharmacy and Technology. 2026;19(6):2819-4. doi: 10.52711/0974-360X.2026.00403
Cite(Electronic):
Nisha Dhir, Pankaj Sharma, Rajesh Asija, Manjinder Singh, Jaya Sharma. Molecular Docking Study of Chalcone Derivatives as Potential Inhibitors of COX-2. Research Journal Pharmacy and Technology. 2026;19(6):2819-4. doi: 10.52711/0974-360X.2026.00403 Available on: https://rjptonline.org/AbstractView.aspx?PID=2026-19-6-60
REFERENCES:
1. Panche AN, Diwan AD, Chandra SR. Flavonoids: an overview. J Nutr Sci. 2016 Dec 29; 5: e47. doi:10.1017/jns.2016.41.
2. BioVia, Dassault Systèmes. (2021). Discovery Studio Visualizer (Version 21.1.0.20298). San Diego, CA: Dassault Systèmes.
3. Dimmock JR, Elias DW, Beazely MA, Kandepu NM. Bioactivities of chalcones. Curr Med Chem. 1999; 6(12): 1125–49. doi:10.2174/0929867993371401.
4. Go ML, Wu X, Liu XL. Chalcones: An update on cytotoxic and chemoprotective properties. Curr Med Chem. 2005; 12(4): 483–99. doi:10.2174/0929867053363205.
5. Nowakowska Z. A review of anti-infective and anti-inflammatory chalcones. Eur J Med Chem. 2007; 42(2): 125–37. doi:10.1016/j.ejmech.2006.10.004.
6. Batovska DI, Parushev SP. Recent developments in chalcone derivatives as antiviral agents: A review. Curr Med Chem. 2011; 18(29): 4606–30. doi:10.2174/092986711797535257.
7. Zhuang C, Zhang W, Sheng C, Zhang W, Xing C, Miao Z. Chalcone: A privileged structure in medicinal chemistry. Chem Rev. 2017; 117(12): 7762–810. doi:10.1021/acs.chemrev.7b00020.
8. Jin Z, Du X, Xu Y, Deng Y, Liu M, Zhao Y, et al. Structure of M<sup>pro</sup> from COVID-19 virus and discovery of its inhibitors. Nature. 2020; 582(7811): 289–93. doi:10.1038/s41586-020-2223-y.
9. Protein Data Bank. Crystal structure of human COX-2 in complex with celecoxib (PDB ID: 5IKT) [Internet]. RCSB PDB; [cited 2025 Apr 10]. Available from: https://www.rcsb.org/structure/5IKT
10. Trott O, Olson AJ. AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. J Comput Chem. 2010; 31(2): 455–61. doi:10.1002/jcc.21334.
11. Shafiq M, Sherwani ZA, Mushtaq M, Nur-e-Alam M, Ahmad A, Ul-Haq Z. A deep learning-based theoretical protocol to identify potentially isoform-selective PI3Kα inhibitors. Mol Divers. 2024: 1–18.
12. Lohohola PO, Mbala BM, Bambi SMN, Mawete DT, Matondo A, Mvondo JGM. In silico ADME/T properties of quinine derivatives using SwissADME and pkCSM webservers. Int J Trop Dis Health. 2021; 42(11): 1–12.