The effects of Lamium garganicum subs lasioclades plant against fibroblast (U2OS cell), acetylcholinesterase, glutathione S‐transferase; an in vitro, in silico study

In this study, some biological activities extracts of Lamium garganicum subsp. lasioclades (Lgl) have been evaluated as well as identified the phenolic composition. Concentration ranges of 31.25, 62.5, 125, 250, and 500 µg/mL were applied to determine the extract's anti‐cancer properties. Significant results were obtained against the osteosarcoma cell line (U2OS cell) compared to normal human umbilical vein endothelial cells (HUVEC). To determine the antioxidant activities ABTS, DPPH, FRAP, and CUPRAC methods were studied in vitro. Enzyme inhibition effects of methanol extract against the glutathione S‐transferase (GST) and acetylcholinesterase (AChE) enzymes were investigated. IC50 values were calculated as 12.96 µL/ml for AChE and 13.02 µg/mL for GST respectively. The phenolic contents of the plant extract were analyzed by HPLC. The interaction mechanisms of protein‐ligand complexes formed by Acetylcholinesterase (AChE) and Glutathione S‐transferase (GST) receptors with Gallic acid and Rutin were investigated by molecular docking studies. The stability of the complexes formed between receptors and ligands was confirmed by root mean square deviation (RMSD), root mean square fluctuation (RMSF), number of average hydrogen bonding interactions (Hb), and radius of gyration (Rg) analyses obtained from 100ns molecular dynamics simulations.