Molecular Structure Insights Into Antioxidant, Anti-Inflammatory, and Computational Investigations: Molecular Docking and Dynamics Studies on Enzyme Inhibitors

Abstract

Solanum erianthum D. Don (Solanaceae) species has wide range of usage in treating disease in folk medicine. This study focused on the isolation and characterization of Phytol, βCaryophyllene (βc), and Methoxy - 4- Quercetin (M4Q) from Solanum erianthum leaf and seed fractions. These three compounds were studied for antioxidant activities using DPPH, SOD, and FRAP assays, accompanied by molecular docking, molecular dynamics, and ADMET tools. Our results showed that, Methoxy 4-Quercetin scored good antioxidant potential in the studied assays, with a stable conformation and favorable properties. Docking analysis was used to determine the binding energies of these compounds with different receptor proteins and ligand complexes, as well as their stability, conformation, and binding energy in molecular dynamics. Pharmacokinetic compounds exhibit kinetic values and drug-like characteristics, indicating their biological activity. Competent studies on the compounds using in silico analyses showed that all compounds have notable anti-cardiotoxic and anti-inflammatory effects. Thus, studies on phytocompounds as effective leads to the improvement of anti-inflammatory and anti-cardio agents are necessary for further in vivo studies.