In Silico Study of Basil Leaves Active Compound (Ocimum sanctum) Against Inflamation of acne Vulgaris

Abstract

Acne Vulgaris is a skin disorder caused by hypersensitivity of the sebaceous glands. This condition is exacerbated by the bacterium Propionibacterium acnes and involves activation of the C-Jun N-Terminal Kinase receptor which triggers inflammation. Based on previous research, basil leaves (Ocimum sanctum) are reported to contain secondary metabolites such as alkaloids, flavonoids and essential oils which have antibacterial and anti-inflammatory properties. The aim of this research is to find compounds in basil leaves that have potential as new drug candidates in silico using molecular docking. Molecular docking stages are carried out by receptor preparation, method validation, docking of test compounds, and visualization of results. The results obtained are RMSD values, bond energy, inhibition constant (KI) and type of amino acid bond compared with the reference ligand. The research results show that the Ladene compound found in basil leaves has the potential to be used as a candidate for acne medication through the mechanism of inhibiting the c-Jun N-Terminal Kinase receptor with RMSD values, binding energy and inhibition constants of 2,042 Å, -6.74 kcal/mol, 11.39 uM. And this compound has the most amino acid similarities to the comparison ligand compared to other test compounds