Exploring the Potential of Furofuran Lignans Isolated from Beilschmiedia pulverulenta for Drug Development: A Computational Approach

Abstract

Natural products have played a significant role in drug discovery and continue to be an important source of lead for new drugs. In recent years, computer-based drug discovery methods have emerged as an effective approach for identifying small molecule leads with desirable pharmacokinetic and toxicity profiles. This study investigated the pharmacological and bioactivity of five furofuran lignans, namely, epiexcelsin, sesamin, sesartemin, syringaresinol, and yangambin, isolated from the plant Beilschmiedia pulverulenta. In silico studies were conducted to predict the pharmacological activities, toxicity, and drug likeliness properties of the lead compounds. The results showed that all compounds had promising pharmacokinetic activities, with epiexcelsin exhibiting strong binding affinity (-8.13 kcal mol-1) and inhibitory activity (1.1 µM) against estrogen receptor-α, and predicted to be bioavailable and effective lead. The findings of this study provide important insights into the potential therapeutic uses of natural medicinal plants and emphasize the potential of combining traditional medicinal knowledge with modern scientific approaches in drug discovery. Overall, the furofuran lignans isolated from Beilschmiedia pulverulenta represent a promising source of natural compounds for the development of effective drugs.