Quorum sensing (QS) is the way bacterial cells communicate can trigger or regulate pathogenicity in Pseudomonas aeruginosa. Targeting the quorum sensing system with the help of docking algorithms can reduce the cost and time to screen for potential anti-quorum sensing drugs. Ayapana triplinervis, an ethnobotanical from the Philippines is a potential source of bioactive compounds to inhibit quorum sensing. This study shows potential compounds present in Ayapana triplinervis that could disrupt the quorum sensing system in Pseudomonas aeruginosa with the use of molecular docking simulations. Selection and identification of bioactive compounds found in Ayapana triplinervis was based from previous metabolite screening reports. This study utilizes virtual screening in order to identify which among the compounds to be the potent quorum sensing inhibitor. The molecular structures of the thirty-one identified bioactive compounds were obtained from PubChem (nih.gov) in SDF file. These molecular structures of the compounds from Ayapana triplinervis served as the ligands and docked to the active site of the PqsR, PqsD, and LasR of the Pseudomonas aeruginosa using Autodock Vina algorithms. The bioactive compounds were virtually screened using Autodock Vina to determine the binding affinity of each compounds to the active site of PqsR, PqsD, and LasR. Compounds with a low binding affinity has a potential to be developed as anti-quorum agent to Pseudomonas aeruginosa. Results showed that out of the 31 compounds, caryophyllene, trans-nerolidol, 2-(Isobutyryloxy)-Thymol methyl ether, β-elemene, and cyperadiene have successfully inhibited the PqsR, PqsD, and LasR based from the computed binding affinity. 2- (Isobutyryloxy)-Thymol methyl ether formed hydrogen bond in the active site of all the proteins related governing the quorum sensing process of Pseudomonas aeruginosa, making the compound a candidate drug to disrupt the signaling pathway of the system.

Human Immunodeficiency Virus (HIV-1) has glycoproteins gp41 and gp120 use to attached to the host cell. Development of antiviral drug use in silico drug design to select potent lead molecule from medicinal plants. Bioactive components of Sweet basil (Ocimum basilicum Linn.), Luyang dilaw (Curcuma longa Linn.), Lagundi (Vitex negundo) were used as ligands to inhibit HIV-1 gp120 and gp41 using ArgusLab Software. Inhibition of gp120, results showed that the α-Guaiene from Sweet basil has the lowest binding affinity and energy fitness which, are-9.6kcal/mol and -8.6kcal/mol, respectively. Sitosterol from Sweet basil has the lowest binding affinity and energy fitness of -10.9kcal/mol and -10.58kcal/mol for the inhibition of gp41. Statistical analysis shows that these bioactive components are comparable with that of the active component of commercially available drugs in inhibiting gp120 and gp41 based on these parameters. Thus, these bioactive compounds may be developed further as drugs in inhibiting HIV-1.

Conventional process of nitrating phenolic compounds involves the use of excess corrosive reagents that impose environmental threats. Rapid and environmentally friendly microwave-assisted nitration of phenol has been employed to limit the use of corrosive nitric acid and sulfuric acid. In this study, phenol is reacted to calcium nitrate and acetic acid, which served as nitrating agents. The solution is irradiated under microwave to complete the nitration process. This microwave-assisted- synthesis is a rate- enhanced process that showed complete nitration in a short reaction time of 1 min with a high yield of 89%. Bands of phenyl ring, OH, CO, and nitro groups observed in the FTIR spectra correspond to the vibration modes of para-nitrophenol. GCMS analysis showed a retention time of 7 min for the product with 139m/z base peak with matches that confirms the synthesis of para- nitrophenol. This microwave-assisted method can be employed as an efficient, environmentally safe, and rapid alternative nitration method for the synthesis of para-nitrophenol.