BIOLOGICAL ACTIVITY OF PHENANTHRENE AND CYCLOPENTA FROM NAPOLEONACA IMPERIALIS AS AN ANTIBACTERIAL AGENT INSILICO

ABSTRACT This research i s aimed a t accessing the biological activity of phananthrene and cyclopenta derivative from Napoleonaca Imperialis seed a s a n antibacterial agent, employing the Insilico approach; Molecular docking, ADMET and DFT. DFT calculations using B3LYP/6-311++G (d, p ) level o f theory was employed. The FMO result revealed that cyclopenta i s more reactive in comparison to phenanthrene with an energy gap of 1.089 eV. The docking result for phenanthrene with 5YH5 showed the binding affinity of -7.7kcal/mol while cyclopenta with 5YH5 showed a binding affinity of -7.5kcal/mol and phenanthrene with 5M18 gives the binding affinity of - 8.3kcal/mol and cyclopenta with 5M18 gives -8.2kcal/mol. The standard drug oxacillin docked with 5YH5 exhibited binding affinity of -7.3kcal/mol and oxacillin with 5M18 gives a binding affinity of-7.2kcal/mol. Also, the ADMET analysis o f drug likeness and physiochemical properties showed that phenanthrene and cyclopenta compound from Napoleonaca Imperialis obeyed the Lipinski's 'Rule of Five'. Therefore, phenanthrene and cyclopenta from Napoleonaca Imperialis display potential biological activity against Staphylococcus aureus compared to the standard drug.