RESULTS: The pharmacophore modelling mode of 5RE6 displayed two Hydrogen Bond Acceptors (HBA) and one Hydrophobic (HY) interaction. Besides, the pharmacophore model of 5REX showed two HBA and two HY interactions. Finally, the pharmacophore model of 5RFZ showed three HBA and one HY interaction. Based on ligand-based approach, 20 Schiff-based vanillin derivatives, showed strong MPro inhibition activity. This was due to their good alignment and common features to PDB-5RE6. Similarly, monolaurin and tetrodotoxin displayed some significant activity against SARS-CoV-2. From structure-based approach, vanillin derivatives (1) to (12) displayed some potent MPro inhibition against SARS-CoV-2. Favipiravir, chloroquine and hydroxychloroquine also showed some significant MPro inhibition.
RESULTS: Pharmacophore study displayed monolaurin with two hydrogen bond donor, three hydrogen bond acceptor and five hydrophobic interactions, while lauric acid presented two hydrogen bond acceptor, five hydrophobic interactions and a negative ion interaction. Molecular docking underlined the ability of monolaurin in the inhibition of COX-2 protein which causes inflammatory action with a decent result of energy binding affinity of - 7.58 kcal/mol and 15 interactions out of which 3 are strong hydrogen bond with TYR385 (3.00 Å), PHE529 (2.77 Å), and GLY533 (3.10 Å) residues of the protein. Monolaurin was employed as hydrogen bond acceptor to the side of residue TYR385 of COX-2 protein with an occupancy of 67.03% and was observed to be long-living during the entire 1000 frames of the molecular dynamic simulation. The analysis of RMSD score of the Monolaurin-COX-2 complex backbone was calculated to be low (1.137 ± 0.153 Å) and was in a stable range of 0.480 to 1.520 Å. Redocking of this complex still maintained a strong hydrogen bond (2.87 Å) with the main residue TYR385. AMDET results where promising for medium chain fatty acids and medium chain monoglycerides with good physicochemical drug scores.
CONCLUSIONS: This can be concluded from the results obtained that the monolaurin has strong interactions with COX-2 protein to disrupt its function due to significant hydrogen bonds and hydrophobic interactions with amino acid residues present in the target protein's active site. These results displayed a very significant anti-inflammatory potential of monolaurin and a new promising drug candidates as anti-inflammatory agent.
RESULTS: The pH, sugar and reducing sugars levels, organic acids content, total bacterial count (TBC) and sensory characteristics of the sample were determined. The results showed that the treated samples were able to slow down the pH and sucrose content from dropping during storage. Sample A had lactic acid at 0.93 ± 0.01 g/L and acetic acid at 0.05 ± 0.0.1 g/L, while Sample B had 0.97 ± 0.02 g/L and 0.07 ± 0.01 g/L, respectively, both lower than the control (1.10 ± 0.01 g/L and 0.09 ± 0.02 g/L). Sample A with TBC of 1.03 (± 0.08) x 105 CFU/mL was able to inhibit microbial growth better than Sample B, 1.14 (± 0.13) x 105 CFU/mL. Preservative application prior to tapping was shown to be more successful in preserving the quality and shelf-life of nipa palm sap. This approach is likely preventing early microbial activity and fermentation without the need of proper packaging, preserving the freshness and quality of the sap more effectively than adding the preservative after collection.