Computational pharmacology profiling of borapetoside C against melanoma

Abstract

Melanoma,also known as a ‘black tumor’, begins in the melanocytes when cells (that produce pigment) grows out of control. Immunological dysregulation, which raises the risk for multiple illnesses, including melanoma, may be influenced by stress tiggered through viral infection, long term effects of ultraviolet radiation, environmental pollutants etc. Borapetoside C is one of the phytoconstituents from Tinospora crispa, and its biological source has been reported for its antistress property. Network pharmacology and KEGG pathway analysis of borapetoside C-regulated proteins were conducted to identify the hub genes involved in melanoma development. Further, a molecular docking was performed between borapetoside C and targets involved in melanoma. Further, the top 3 complexes were selected based on the binding energy to conduct molecular dynamics simulations to evaluate the stability of ligand-protein complex followed by principal component analysis and dynamic cross-correlation matrix. In addition, borapetoside C was also screened for its pharmacokinetics and toxicity profile. Network Pharmacology studies and KEGG pathway analysis revealed 8 targets involved in melanoma. Molecular docking between borapetoside C and targets involved in melanoma identified 3 complexes with minimum binding i.e. borapetoside C- MAP2K1, MMP9, and EGFR. Further, molecular dynamics simulations showed a stable complex of borapetoside C with MMP9 and EGFR. The present study suggested that borapetoside C may target MMP9 and EGFR to possess an anti-melanoma property. This finding can be useful in developing a novel therapeutic agent against melanoma from a natural source.

Communicated by Ramaswamy H. Sarma

Keywords:

• Bioinformatics
• borapetoside C
• melanoma
• network pharmacology
• Tinospora crispa

Acknowledgement

The graphical abstract provided in this draft was drawn using BioRender: Scientific Image and Illustration Software (https://www.biorender.com/).

Authors’ contributions

KB, PK: Conceptualization, Experimentation, Methodology, Draft, Edit, Review, Finalize, Supervision. VSP: Experimentation, Methodology, Draft, Edit, Review, Revise, Finalize. PSRD, NRC, RKC, SD, AC: Review, Draft. All authors have read and approved the presented version of the research.

Disclosure statement

All the authors of this research declare that they do not have any conflict of interest in any financial or non-financial means to declare.

Additional information

Funding

The author(s) reported there is no funding associated with the work featured in this article.