QM, molecular docking and molecular dynamics investigation on acidic phospholipase A2 2 protein and acidic phospholipase A2 3 protein with silane dimethyl

Abstract

Phytochemicals and non-nutritive plant substances can protect humans from various diseases by possessing anti-inflammatory or anti-disease properties. The Andrographis Paniculata species has been the primary focus of extensive pharmacological and phytochemical research. QM concepts are being applied scientifically in chemical and biological problems, with molecular docking and molecular dynamics techniques being crucial in-silico drug development. Absorptions in Andrographis Paniculata come from charge transfer due to visible light's energy emissions, with GCMS– results indicating its chemical components possess antibacterial properties. The PES concept aids in the intuitive understanding of mathematical concepts, while RDG recreates the complete distribution of electronic pairings, including interatomic bonding regions, lone pairs, and cores. Molecular dynamics is crucial for protein-ligand docking due to its accurate binding free energy calculations and profound understanding of the dynamic nature of protein-ligand interactions.

Keywords

• Experimental (FT-IR, UV) and vibrational assignment
• Wave function
• Non-covalent (RDG)
• Molecular docking
• Molecular dynamics
• SASA and gmx_MMPBSA