Centre for Plant Molecular Biology and Biotechnology, Tamil Nadu Agricultural University, Coimbatore, India.
Biocatalysts Laboratory, Department of Agricultural Microbiology, Tamil Nadu Agricultural University, Coimbatore, India.
J Biomol Struct Dyn. 2024;42(22):12244-12258. doi: 10.1080/07391102.2023.2268202. Epub 2023 Oct 14.
Bixin, the key pigment of 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 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.
密蒙花，是 L. 的主要色素，是一种存在于种籽假种皮中的无环类胡萝卜素。本研究旨在通过研究定量测定种子中的比辛含量，并探索其抗癌活性。通过反相高效液相色谱法（RP-HPLC）定量测定当地基因型 TNMTP8 种子中的比辛含量为每克 4.58 毫克。药理活性预测表明，比辛可能作为 BRAF、MMP9 和 TNF 表达抑制剂以及 TP53 表达增强剂。根据分子对接分析，比辛与八种不同的皮肤癌靶点相互作用，与标准药物 5-氟尿嘧啶相比，其结合能最低。比辛与靶点之间的结合评分范围为-4.7 至-8.7 kcal/mol。靶点 BRAF 和 SIRT3 与比辛相互作用良好，结合能分别低至-8.3 和-8.7 kcal/mol。因此，进一步研究了这两个对接复合物在 500 ns 轨迹运行过程中的动态行为。通过仔细记录的均方根偏差 (RMSD)、均方根波动 (RMSF) 值和随时间变化的总接触数，表明这两个复合物都是稳定的。这通过使用分子力学广义 Born 表面积 (MM-GBSA) 的后分子动力学分析得到了验证。主成分分析 (PCA) 用于分析 BRAF-比辛和 SIRT3-比辛之间表现出的显著运动差异。结果表明，比辛是皮肤癌治疗中潜在治疗干预的有前途的来源。由 Ramaswamy H. Sarma 传达。
