Characterization, profiling, and molecular docking analysis of phytochemicals derived from Daucus carota for evaluating their potential role in cardiovascular disease (CVD) assessment

Abstract

Cardiovascular disease (CVD) remains a significant global health challenge, prompting this research manuscript's investigation into the potential contributions of phytochemicals extracted from Daucus carota, commonly known as carrots, in assessing CVD. The study employed a comprehensive approach, including spectral characterization through 1H and 13C NMR, and quantitative profiling using HPTLC, to identify and quantify phytochemical markers, namely, p-hydroxybenzoic acid, caffeic acid, and chlorogenic acid. Spectral characterization using NMR confirmed the presence of saturated and unsaturated moieties within these markers. Subsequently, these phytoconstituents, three in number found in carrot roots, underwent In-silico screening using the protein structure (PDB ID: 5JAD). The results of the molecular docking simulations revealed that these phytoconstituents exhibited higher docking scores and lower glide energies compared to standard drugs like Felodipine. The methodology and key research sections encompassed the collection, identification, and preparation of carrot samples, as and-performance thin-layer chromatographic TLC and (HPTLC) profiling, NMR spectroscopy, and molecular docking studies. The result findings offer valuable insights into the potential health benefits of carrot phytochemicals, encourage further exploration of varietal differences, suggest optimization of extraction techniques, and advocate for the assessment of synergistic effects. Importantly, the promising cardioprotective properties of these phytochemicals highlight their role in preventing and managing cardiovascular disease (CVD). The phytoconstituents derived from Daucus carota, as evidenced by HPTLC and In-silico studies, demonstrate substantial anti-cardiac potential. This positions them as valuable phytochemicals for the development of innovative anti-CVD/anti-CHF medications, offering promising avenues for the treatment of diverse cardiac diseases and disorders in the future.