• BURHANUDDIN MADRIWALA Department of Pharmaceutical Chemistry, M. S Ramaiah University of Applied Sciences, Bengaluru, Karnataka, India 560054
  • SUMA B.V. Department of Pharmaceutical Chemistry, M. S Ramaiah University of Applied Sciences, Bengaluru, Karnataka, India 560054
  • JUDY JAYS Department of Pharmaceutical Chemistry, M. S Ramaiah University of Applied Sciences, Bengaluru, Karnataka, India 560054



Hentriacontane, Molecular Docking, Tuberculosis, Extra-cellular regulated kinase – 2, Shikimate kinase, Antitubercular, Anticancer, Insilico


Objective: The present study discusses the molecular docking study of Hentriacontane for its Anti-tubercular and Anti-cancer activity.

Methods: Two protein targets were selected for the study and their structures were taken from RCSB Protein Data Bank in PDB format. Preparation of proteins was done using Discovery Studio 2021 Client. The structure of Hentriacontane was drawn using ChemDraw 20.0 and saved in Mol format. Molecular docking was performed using PyRx software. 3D and 2D docking interactions were visualized by Discovery Studio 2021 Client.

Results: Hentriacontane has docked against the selected proteins, namely Extra-cellular regulated kinase–2 (ERK-2; PDB ID: 3QYW) and Shikimate kinase (PDB ID: 1ZYU). The compound has shown the best binding score against Shikimate kinase (-10.4 kcal/mol), and Extra-cellular regulated kinase–2 (-7.4 kcal/mol) than the standard drugs.

Conclusion: Molecular Docking study indicates that Hentriacontane could be an effective inhibitor for the proteins under study. Hence, the compound may be considered a lead molecule and further investigation of its analogues may help in the development of novel drugs for the treatment of breast cancer and tuberculosis.


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Yin X, Zhang T, Zhang Y, Man J, Yang X, Lu M. The global, regional, and national disease burden of breast cancer attributable to low physical activity from 1990 to 2019: an analysis of the Global Burden of Disease Study 2019.Int J Behav Nutr Phys Act. 2022;19(1):42. doi: 10.1186/s12966-022-01283-3, PMID 35366913.

Floyd K, Glaziou P, Zumla A, Raviglione M. The global tuberculosis epidemic and progress in care, prevention, and research: an overview in year 3 of the End TB era. Lancet Respir Med. 2018;6(4):299-314. doi: 10.1016/S2213-2600(18)30057-2, PMID 29595511.

Howes M, Simmonds M. The role of phytochemicals as micronutrients in health and disease. Curr Opin Clin Nutr Metab Care. 2014;17(6):558-66.

Prajitha P. A review on epiphyllum oxypetalum (DC.) haw. Asian J Res Chem Pharm Sci. 2019;7(3):824-30.

Dandekar R, Fegade B, Bhaskar VH. GC-MS analysis of phytoconstituents in an alcohol extract of epiphyllum oxypetalum leaves. J Pharmacogn Phytochem. 2015;4(1):149-54.

Mahmad A, Shaharun MS, Saad B, Dash GK. Epiphyllum oxypetalum haw: a lesser known medicinal plant. Indo Am J Pharm Sci. 2017;4(10):3670-2.

Stanzione F, Giangreco I, Cole JC. Use of molecular docking computational tools in drug discovery. Prog Med Chem. 2021;60:273-343. doi: 10.1016/bs.pmch.2021.01.004, PMID 34147204.

Taher RF, Al-Karmalawy AA, Abd El Maksoud AI, Khalil H, Hassan A, El-Khrisy EA. Two new flavonoids and anticancer activity of hymenosporum flavum: in vitro and molecular docking studies. J Herb Med Pharmacol. 2021;10(4):443-58. doi: 10.34172/jhp.2021.52.

James PJ, Ishwar Bhat K, More U, Joshi S. Design, synthesis, molecular modeling, and ADMET studies of some pyrazoline derivatives as shikimate kinase inhibitors. Medicinal Chemistry Research. 2017;27(2):546-59.

Thangavelu P, Thangavel S. Design, synthesis, and docking of sulfadiazine Schiff base scaffold for their potential claim as Inha enoyl-(acyl-carrier-protein) reductase inhibitors. Asian J Pharm Clin Res. 2018;11(10):233. doi: 10.22159/ajpcr.2018.v11i10.27179.



How to Cite

MADRIWALA, B., S. B.V., and J. JAYS. “MOLECULAR DOCKING STUDY OF HENTRIACONTANE FOR ANTICANCER AND ANTITUBERCULAR ACTIVITY”. International Journal of Chemistry Research, vol. 6, no. 4, Oct. 2022, pp. 1-4, doi:10.22159/ijcr.2022v6i4.208.



Research Article