Exploring bixin from Bixa orellana L. seeds: quantification and in silico insights into its anti-cancer potential

Abstract

Bixin, the key pigment of Bixa orellana L., is an apo-carotenoid found in the seed arils. The present study aimed to quantitatively determine the bixin content of seeds and explore its anti-cancer activity through in silico studies. The bixin content from the seeds of the local genotype, TNMTP8, quantified by RP-HPLC was 4.58 mg per gram. The prediction of pharmacological activity suggested that bixin may serve as a BRAF, MMP9, TNF expression inhibitors, and TP53 expression enhancer. According to molecular docking analysis, bixin interacted with eight different skin cancer targets and had the lowest binding energy compared to the standard drug, 5-fluorouracil. The binding score between bixin and the targets ranged from −4.7 to −8.7 kcal/mol. The targets BRAF and SIRT3 interacted well with bixin, with binding energies as low as −8.3 and −8.7 kcal/mol, respectively. Hence, the dynamic behavior of these two docked complexes throughout a 500 ns trajectory run was investigated further. The Root Mean Square Deviation (RMSD), Root Mean Square Fluctuation (RMSF) values, and total contacts as a function of time recorded during scrutiny suggest that both complexes were stable. This was validated by post-molecular dynamics analysis using Molecular Mechanics Generalized Born Surface Area (MM-GBSA). Principal component analysis (PCA) was used to analyze the significant differences in motion exhibited by BRAF-Bixin and SIRT3-Bixin. The results showed that bixin is a promising source for potential treatment interventions in skin cancer therapies.

Communicated by Ramaswamy H. Sarma

Keywords:

• Bixin
• melanoma
• molecular docking
• molecular dynamics simulation
• natural inhibitor

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

The academic support and lab facilities from Bioinformatics Laboratory, Centre for Plant Molecular Biology and Biotechnology, Tamil Nadu Agricultural University, Coimbatore supported by Biotechnology Information System (BTIS) Program (BT/PR402235/BTIS/137/39/2022 dt. 15/03/2022) of Department of Biotechnology (DBT), Government of India, New Delhi and Prof. R. Sowdhamini’s lab, National Centre for Biological Sciences (NCBS-TIFR), Bengaluru are gratefully acknowledged.