In vitro antioxidant and cytotoxicity activities and in silico anticancer property of methanolic leaf extract of Leucasindica

Abstract

The investigation of traditional medicinal plants is gaining prime importance day by day due to having a wide range of bioactive phytochemicals. The presence of diverse bioactive compounds makes medicinal plants more demandable for curing several diseases, such as inflammatory diseases, diabetes, and cancer. Leucas indica is commonly found throughout Bangladesh and traditionally used for medical purposes because of its great medicinal value to the folks. The present study addresses the evaluation of in vitro qualitative phytochemical, antioxidant, and cytotoxicity activities as well as in silico anticancer activity of methanolic leaf extract. Several standard methods were used for phytochemical analysis, which showed the presence of different phytochemicals. The plant exhibited adequate antioxidant activities through DPPH and H2O2 free radical scavenging assays. Moreover, promising cytotoxicity activity was estimated through a brine shrimp lethality assay. In addition, the present work emphasizes the in silico analysis, which finds the anticancer activity of the experimental plant based on pharmacokinetic analysis, molecular docking, and MD simulation. Four phytochemicals of the plant were selected from the literature and docked against two important protein kinases (AMPK and CDK6) that have a role in cancer progression. The docking revealed an encouraging binding score with a maximum score of 9.2 kCal/mol, where all the ligand-protein complexes showed stable conditions during simulation. According to this analysis, it can be believed that the selected ligands indicate promising anticancer activity. Moreover, the comprehensive analysis of both in vitro and in silico data shows that the leaf could be a potent source of drug and could serve as an effective therapeutic in the future.