Examining active compounds in ginger as a potential treatment for respiratory syndrome: A molecular docking and dynamics study

Department of Chemistry, Universitas Islam Indonesia, Yogyakarta 55584, Indonesia

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Abstract

Having a major worldwide influence, respiratory syndrome has caused extensive health problems. Although there is no sure cure for respiratory illness, unconventional therapies including ginger have attracted interest. This research analyzes the prospective interactions between numerous bioactive chemicals in ginger namely zingiberene, zingerone, geraniol, 6-gingerol, and beta-sesquiphellandrene and the major protease linked with respiratory syndrome (PDB ID: 6LU7). Among these, geraniol and 6-gingerol demonstrated the highest binding affinities, with binding energies of −7.12 kcal/mol and −7.22 kcal/mol, respectively. The RMSD analysis indicated that the complex formed between 6-gingerol exhibited highest stability complex. Despite these encouraging in silico results, further laboratory-based validation is necessary to substantiate their therapeutic potential.