Pharmacophore study, molecular docking and molecular dynamic simulation of virgin coconut oil derivatives as anti-inflammatory agent against COX-2

Abstract Background Virgin coconut oil is mostly made up of saturated fatty acids in which approximately 72% are medium chain triglycerides. Medium triglycerides can be digested into and monoglycerides bioactive components. Therefore, it very important to study the in-silico ability some derivatives, namely, inhibit Cyclooxygenase 2 (COX-2) protein for prevention excessive inflammatory response. Results Pharmacophore displayed monolaurin with two hydrogen bond donor, three acceptor five hydrophobic interactions, while lauric acid presented acceptor, interactions a negative ion interaction. Molecular docking underlined inhibition COX-2 causes action decent result energy binding affinity − 7.58 kcal/mol 15 out 3 strong TYR385 (3.00 Å), PHE529 (2.77 GLY533 (3.10 Å) residues protein. Monolaurin was employed as side residue an occupancy 67.03% observed long-living during entire 1000 frames molecular dynamic simulation. The analysis RMSD score Monolaurin–COX-2 complex backbone calculated low (1.137 $$\pm$$ ± 0.153 stable range 0.480 1.520 Å. Redocking this still maintained (2.87 main TYR385. AMDET results where promising good physicochemical drug scores. Conclusions This concluded from obtained that has disrupt its function due significant bonds amino present target protein’s active site. These anti-inflammatory potential new candidates agent. Graphical