Virtual Screening of Different Subclasses of Lignans with Anticancer Potential and Based on Genetic Profile

Cancer is a multifactorial disease that continues to increase. Lignans are known to be important anticancer agents. However, due to the structural diversity of lignans, it is difficult to associate anticancer activity with a particular subclass. Therefore, the present study sought to evaluate the association of lignan subclasses with antitumor activity, considering the genetic profile of the variants of the selected targets. To do so, predictive models were built against the targets tyrosine-protein kinase ABL (ABL), epidermal growth factor receptor erbB1 (EGFR), histone deacetylase (HDAC), serine/threonine-protein kinase mTOR (mTOR) and poly [ADP-ribose] polymerase-1 (PARP1). Then, single nucleotide polymorphisms were mapped, target mutations were designed, and molecular docking was performed with the lignans with the best predicted biological activity. The results showed more anticancer activity in the dibenzocyclooctadiene, furofuran and aryltetralin subclasses. The lignans with the best predictive values of biological activity showed varying binding energy results in the presence of certain genetic variants.

Automated summary

Cancer, a complex disease, is on the rise. Lignans, known for their anticancer properties, pose challenges in identifying specific subclasses with antitumor activity due to their structural diversity. This study aimed to explore the association between lignan subclasses and antitumor activity while considering the genetic profile of targeted variants. Predictive models were built for different targets, and molecular docking was performed to evaluate the binding energy of lignans with the best predicted biological activity. The results highlighted dibenzocyclooctadiene, furofuran, and aryltetralin subclasses as exhibiting strong anticancer activity.