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Published on:January 2022
Indian Journal of Pharmaceutical Education and Research, 2022; 56(1s):s105-s114
Original Article | doi:10.5530/ijper.56.1s.49

In silico Evaluation of Selected Compounds from Bergenia ciliata (Haw.) Sternb against Molecular Targets of Breast Cancer


Authors and affiliation (s):

Sabiha Enam Spriha, S. M. Abdur Rahman*

Department of Clinical Pharmacy and Pharmacology, Faculty of Pharmacy, University of Dhaka, Dhaka, BANGLADESH.

Abstract:

Background: A daunting public health issue that mainly affects women is breast cancer. Resistance to drugs applied in the treatment of this cancer as well as their side effects have made it necessary to look for new therapeutic agents. Objectives: The study is aimed at identification of multi-targeted inhibitors of molecular targets associated with breast cancer. Methods: We investigated fifteen compounds from Bergenia ciliata (haw.) Sternb against four major molecular targets of breast cancer viz; estrogen receptor-α (ER-α), progesterone receptor (PR), human epidermal growth factor receptor 2 (HER2/ ERBB2) and epidermal growth factor receptor (EGFR) by docking simulation. Properties describing ADME/T aspects of the potential compounds were also investigated by in silico approach. Results: Among the fifteen compounds investigated, stigmasterol, β-sitosterol, paashaanolactone and afzelechin exhibited more or comparable binding affinity values with the different targets compared to that of native ligands and therefore may be developed as leads for multi-targeted therapy against breast cancer. Conclusion: Considering the molecular docking results and ADME/T analysis, it can be suggested that these compounds can be subjected to further structural modification and in vivo analysis for evaluating the potential of their candidacy as new drugs in the field of treatment and management of breast cancer.

Key words: Bergenia ciliata, Breast cancer, In silico, Molecular docking, ADME.

 




 

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The Official Journal of Association of Pharmaceutical Teachers of India (APTI)
(Registered under Registration of Societies Act XXI of 1860 No. 122 of 1966-1967, Lucknow)

Indian Journal of Pharmaceutical Education and Research (IJPER) [ISSN-0019-5464] is the official journal of Association of Pharmaceutical Teachers of India (APTI) and is being published since 1967.

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