Antimicrobial potentials of Pandanus amaryllifolius Roxb.: Phytochemical profiling, antioxidant, and molecular docking studies.

The emergence of antimicrobial resistance has led to an urgent need for novel antimicrobial drugs. This study aimed to determine the antioxidant and antimicrobial potentials in silico and in vitro of Pandanus amaryllifolius Roxb. ethanolic extract. The extracts were subjected to gas chromatography-mass spectrometry (GC-MS) analysis to identify the compounds. In silico antimicrobial studies were performed to gain insights into the possible mechanism of action of the active compounds as antimicrobials. The antimicrobial activities of the ethanolic extracts were assessed using the agar well diffusion method against the Surabaya strain of Escherichia coli and Staphylococcus aureus. Antioxidant properties of the extract were done using DPPH (2,2-diphenyl-1-picryl-hydrazyl-hydrate) and ABTS [2,2'-azino-bis (3-ethylbenzthiazoline-6-sulphonic acid)] inhibition assays. The phytochemical screening revealed that the extract has high flavonoids and polyphenols contents. The GC-MS analysis detected the presence of 52 bioactive substances, with n-hexadecanoic acid, 9, 12, 15-octadecatrienoic acid, benzofuran 2,3-dihydro-. quinic acid, neophytadiene as major compound. Molecular docking studies showed that these compounds have a high binding affinity towards the target proteins, thereby inhibiting their activities. The ethanolic extract of P. amaryllifolius Roxb. exhibited antioxidant and antimicrobial activities. The IC50 were 11.96 ± 4.01 μg/ml and 26.18 ± 7.44 μg/ml for DPPH and ABTS. The diameters of inhibition zones (DIZ) and percentage of inhibition (PI) were calculated and varied for every single pathogen 16.44 ± 1.21mm/66.76 ± 4.92% (50%) and 21.22 ± 0.11mm/82.49 ± 3.91% (50%) for E. coli and S. aureus (DIZ/PI) respectively. Overall, this study provides information on the mechanism responsible for P. amaryllifolius Roxb. extract as a natural antimicrobe and lays the foundation for further studies to isolate and characterize the active compounds as antimicrobial candidates.