2024/05/06 by Taye Temitope
paper · doi:10.48383/imist.prsm/mjpas-v9i1.48370
Icacinol, Icacenone and Icaceine were evaluated for activity against Staphylococcus aureus, in silico. The compounds were docked against six proteins, 2ZCO, 1JIJ, 1TVF, 1N67, 3TTZ, and 4H8E, using SwissDock. The results were compared with those obtained for Ceftazidime, Gentamicin, Ciprofloxacin, and Imipenem against the same proteins. The compounds with the best binding affinities were evaluated for drug-likeness using SwissADME. Icaceine (-7.45 kJ/mol) had a comparable binding affinity to Ciprofloxacin (-7.44 kJ/mol) and Imipenem (-7.58 kJ/mol) against 1TVF. Icacinol (-7.68 kJ/mol) had a comparable binding affinity with Ciprofloxacin (-7.94 kcal/mol) against 3TTZ. Icacinol (-7.46 kJ/mol) had comparable binding energy to Imipenem (7.29 kJ/mol) and Ciprofloxacin (-7.40 kJ/mol) against 1N67. Icacinol and Icacenone with a binding energy of -6.40 kJ/mol and -6.75 kJ/mol had comparable affinity to Ciprofloxacin (-6.49 kJ/mol) against 2ZCO. Icacinol (-6.44 kJ/mol) and Icacenone (-6.80 kJ/mol) had comparable binding energy with Ciprofloxacin (-6.85 kJ/mol) against 4H8E while Icacinol (-7.55 kJ/mol) had comparable binding energy with Ciprofloxacin (-8.08 kJ/mol). Icacinol and Icacenone satisfied Lipinski’s conditions for drug-likeness. Both compounds showed promise as antimicrobial agents for treating diseases caused by Staphylococcus aureus.