MOLECULAR DOCKING AND INVESTIGATION OF BOSWELLIA SERRATA PHYTOCOMPOUNDS AS CANCER THERAPEUTICS TO TARGET GROWTH FACTOR RECEPTORS: AN IN SILICO APPROACH

JAYASURYA B. R.; SWATHY J. S.; SUSHA D.; SAMEER SHARMA

doi:10.22159/ijap.2023v15i4.47833

Authors

JAYASURYA B. R. Department of Biotechnology, K. S. Rangasamy College of Technology, Tiruchengode, TamilNadu, India
SWATHY J. S. Department of Biotechnology, K. S. Rangasamy College of Technology, Tiruchengode, TamilNadu, India https://orcid.org/0000-0002-2837-0084
SUSHA D. Department of Bioinformatics, BioNome, Bangalore-560043, India
SAMEER SHARMA Department of Bioinformatics, BioNome, Bangalore-560043, India https://orcid.org/0000-0002-3456-0263

DOI:

https://doi.org/10.22159/ijap.2023v15i4.47833

Keywords:

EGFR, FGFR, ILGFR, PDGFR, VEGFR, Cancer, Phytocompounds

Abstract

Objective: Boswellia serrata is a plant with a long history of use in traditional medicine, particularly for its anti-inflammatory and anti-cancer properties. Growth factors and their receptors are significant components in the initiation and progression of malignancy, and aberrant functioning of these pathways can result in unrestrained cell division and expansion.

Methods: In this study, an in silico approach was used to explore the potential of Boswellia serrata phytochemicals as cancer therapeutics to target growth factor receptors. The virtual screening involved molecular docking simulations (PyRx) to predict the binding affinity between the phytochemicals and the receptors.

Results: The seventy-four phytocompounds identified from Boswellia serrata were preliminarily screened based on their binding towards growth factor receptors. The ligands demonstrated better binding with the GFR targets, and the binding score less than-7 kcal/mol was considered for further investigation results demonstrated that Alpha-boswellic exhibited strong binding affinity to the receptors, suggesting their potential as targeted cancer therapies. This study provides a foundation for future in vitro and in vivo experiments to validate the efficacy of these phytochemicals as cancer treatments.

Conclusion: The results suggest that Boswellic acid derivatives from Boswellia serrata could be a promising source of new cancer therapies.

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