Virtually selected phytochemicals from edible seeds as possible potential medicaments for hypercholesterolemia: an in silico approach

Hypercholesterolemia is one of the major health concerns in today's time. Bioactive compounds from various sources have been implicated in managing the conditions of Hypercholesterolemia. With advancements in research, several edible seeds have been explored in managing the disease. This study employs in silico approach to gain insights into the binding interactions of the bioactive compounds which are reportedly present in Edible seeds, against the protein HMG-CoA reductase, which plays a crucial role in cholesterol metabolism. The bioactive compounds were virtually screened and selected based on molecular docking studies which revealed the strong binding interactions of HMG-CoA reductase with Acacetin (-7.6 kcal/mol), Irilone (-7.5 kcal/mol), Orobanchol (-7.5 kcal/mol), Diadzein (-7.4 kcal/mol) and Malvidin (-7.4 kcal/mol). These compounds largely conformed to drug likeliness criteria and ADME properties with lesser mutagenic, hepatotoxic effects and higher absorption percentage in human intestine. Moreover, we performed molecular dynamics simulation studies for docked complexes to explore their stability under simulated conditions. Data gathered from this study will support the future in vitro and in vivo research in development of potential medicaments using the bioactive compounds from edible seeds for management of hypercholesterolemia. Communicated by Ramaswamy H. Sarma

Automated summary

Hypercholesterolemia is a major health concern and research has shown that bioactive compounds from edible seeds have strong binding interactions with HMG-CoA reductase, a key protein in cholesterol metabolism. These compounds have favorable drug likeliness and ADME properties, with good absorption in the human intestine. Molecular dynamics simulation studies provide insights into the stability of these compounds under simulated conditions.