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Exploring the Potential of Essential Oil from Plectranthus amboinicus Leaves against Breast Cancer: In vitro and In silico Analysis

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Abstract

Plectranthus amboinicus leaves were subjected to hydrodistillation to obtain essential oil (EO). Phytochemical analysis using gas chromatography-mass spectrometry revealed a diverse range of compounds in the EO, with p-cymen-4-ol (18.57%) emerging as the most predominant, followed by isocaryophyllene (12.18%). The in vitro antiproliferative activity of EO against breast cancer was assessed in MCF-7 and MDA-MB-231 cell lines. The MTT assay results revealed that EO showed IC50 values of 42.25 μg/mL and 13.44 μg/mL in MCF-7 cells and 63.67 μg/mL and 26.58 μg/mL in MDA-MB-231 cells after 24 and 48 h, respectively. The in silico physicochemical and pharmacokinetic profiles of the EO constituents were within acceptable limits. Molecular docking was conducted to investigate the interactions between the constituents of the EO and protein Aromatase (PDB ID:3S79). Among the EO constituents, 4-tert-butyl-2-(5-tert-butyl-2-hydroxyphenyl)phenol (4BHP) exhibited the highest dock score of -6.580 kcal/mol when compared to the reference drug, Letrozole (-5.694 kcal/mol), but was slightly lesser than Anastrozole (-7.08 kcal/mol). Molecular dynamics simulation studies (100 ns) of the 4BHP complex were performed to study its stability patterns. The RMSD and RMSF values of the 4BHP protein complex were found to be 2.03 Å and 4.46 Å, respectively. The binding free energy calculations revealed that 4BHP displayed the highest negative binding energy of -43 kcal/mol with aromatase protein, compared to Anastrozole (-40.59 kcal/mol) and Letrozole (-44.54 kcal/mol). However, further research is required to determine the safety, efficacy, and mechanism of action of the volatile oil. Taking into consideration the key findings of the present work, the development of a formulation of essential oil remains a challenging task and novel drug delivery systems may lead to site-specific and targeted delivery for the effective treatment of breast cancer.

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Acknowledgements

The authors are grateful to the Department of Science and Technology (DST), Government of India, for providing the Departmental DST-FIST grant (SR/FST/LSI-656/2016) to the Department of Pharmaceutical Sciences and Natural Products, Central University of Punjab, India. Mr. Avadh Biharee is grateful to the Indian Council Medical Research (ICMR) for providing Senior Research Fellowship (File No. 45/11/2022/PHA-BMS).

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  1. Khushi Gupta and Pranay Gautre contributed equally to this work and are considered as first authors.

Authors and Affiliations

  1. Department of Pharmaceutical Sciences and Natural Products, Central University of Punjab, Ghudda, Bathinda, 151401, Punjab, India

    Khushi Gupta, Pranay Gautre, Avadh Biharee, Yogesh Singh & Suresh Thareja

  2. Department of Pharmaceutical Sciences, Dr. Harisingh Gour Vishwavidyalaya (A Central University), Sagar, 470003, M.P, India

    Umesh Kumar Patil

  3. Molecular Signaling & Drug Discovery Laboratory, Department of Biochemistry, Central University of Punjab, Bathinda, 151 401, Punjab, India

    Shashank Kumar

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  1. Khushi Gupta
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Contributions

S.T. and S.K. conceptualized the present research. A.B., Y.S., and K.G. performed the computational methodology and formal analysis. The interpretation of all the results and original draft of the manuscript was prepared by K.G., A.B., and P.G. Extraction of essential oil and in vitro evaluation was done by P.G. and S.K., respectively. U.K.P. contributed to the revision of the manuscript.

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Correspondence to Shashank Kumar or Suresh Thareja.

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Gupta, K., Gautre, P., Biharee, A. et al. Exploring the Potential of Essential Oil from Plectranthus amboinicus Leaves against Breast Cancer: In vitro and In silico Analysis. Med Oncol 41, 81 (2024). https://doi.org/10.1007/s12032-024-02325-5

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