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Molecular docking analysis of lupeol with different cancer targets


Mahalakshmi Gunasekaran*, Ravali Ravi & Kavimani Subramanian



Department of Pharmacology, College of Pharmacy, Mother Theresa Post Graduate and Research Institute of Health Science, Pondicherry University, Puducherry-605006, India; *Corresponding author



Mahalakshmi Gunasekaran - E-mail: mahamaya2603@gmail.com

Kavimani Subramanian - E-mail: drskavimani@yahoo.co.in

Ravali Ravi- E-mail: raviravali97@gmail.com


Article Type

Research Article



Received January 3, 2022; Revised March 30, 2022; Accepted March 31, 2022, Published March 31, 2022



Lupeol is one of the secondary metabolite (triterpenoid) present in many medicinally effective plants. It has numerous biological and pharmacological actions. Lupeol is found to have effective herbs and has immense biological activity against several diseases including its cytotoxic effect on cancer cells. In recent drug designing, molecular study of analysis is usually used for understanding the target and the ligand interaction. Therefore, it is of interest to document the molecular docking analysis data of lupeol with different cancer targets such as Caspase- 3, BCL-2, Topoisomerase, PTK, mTOR, H-Ras, PI3K, AKT. These molecular docking studies were carried out by using AutoDock tools 4.2 version software. Molecular docking analyses of lupeol with target protein were found to have good dock score and minimum inhibition constant. BCL-2, Topoisomerase, PTK, mTOR and PI3Kdocking studies showed the best binding energy inhibition constant and ligand efficiency. The in-silico molecular docking analysis showed that the lupeol having relatively good docking energy, affinity and efficiency towards the active macromolecule, thus it may be considered as good inhibitor of proliferating cancer cells. By this knowledge of docking results, the lupeol can be used as promising drug for anticancer activity.



Molecular docking, lupeol, cancer targets



Gunasekaran et al. Bioinformation 18(3): 134-140 (2022)


Edited by

P Kangueane






Biomedical Informatics



This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.