Screening of Bioactive Phytochemicals from Abutilon Theophrasti and Molecular Simulation Studies of Myricetin Targeting TGF-β Against Gastric Cancer

The contemporary work used in silico procedures to screen Abutilon theophrasti for effective anticancer compounds that may be further explored for the treatment of gastric cancer. The network-based analysis was initially performed and TGF-β was selected as a potent target of gastric cancer. The active regions of the target proteins were assessed through CASTp analysis. A total of twenty-two bioactive molecules were screened from A. theophrasti and then, were docked at ideal pockets of the target protein TGF-β. Myricetin had the highest binding score, with a docking score of -8.7 kcal/mol. Pharmacokinetic studies were utilized to evaluate the safety profile of myricetin. Using a Ramachandran (RC) map, this top-hit phytochemical’s stability with interacting amino residues was further examined. Using density functional theory to analyze the electrostatic surface potential and molecular orbital investigations, the bioreactivity, structural compactness, and charge depolarization were examined. Myricetin’s improved stability and reactive potential are confirmed by the computed band energy gap of 3.475 eV. The electronic transition of π→π* was discovered via the electronic spectrum analysis. Myricetin’s topological qualities were evaluated using RDG, LOL, and ELF experiments. Myricetin from Abutilon theophrasti, may be a feasible molecule that might be advanced as an anticancer medicine for gastric cancer treatment.