Quantum mechanical treatment for potential antiphlogistic effects from the leaf extract of Ocimum basilicum citriodorum using gas chromatography-mass spectrometry (GCMS)

Abstract

Abstract The immune biological response systems and inflammation can be triggered by a number of things such as pathogens, damaged cells and toxic substances. In ethnomedicine, leaves of Lemon basil (Ocimum basilicum citriodorum) have been used for their health benefits. This study examines the anti-inflammatory properties of lemon basil stalks. In a GC/MS study, 24 plant-based bioactive compounds were identified. Comparing the activities in 24 compounds with the largest negative binding energy values helped us determine which compound was most active. It can be seen that only two compounds (Campstool and stigmasterol) with the highest binding energies interact with the 2QVD protein; consequently, the compound with the highest binding energy has superior anti-inflammatory activity. In quantum mechanics, electron energy difference between lowest-unoccupied molecular orbitals (LUMO) and highest-occupied molecular orbitals (HOMO) is described by the quantum-mechanical method, electronegativity (χ), electron affinity (A), global hardness (η), global softness (σ) and ionization potential (I) estimated from the optimized structure. Higher energy molecules are more reactive than other substances reported in this study.