Research Article

Anti-Inflammatory and Antimicrobial Activities of Compounds Isolated from Distichochlamys benenica

Figure 6

Molecular dynamics simulations of molecule 1 in COX-2 binding site. (a) Snapshots 3D (A) from stable segments of molecular dynamics simulations show that 1 bound to Arg120, Tyr 355, and Arg 513 by three h-bonds and one salt bridge. (B) The interactions occur more than 30.0% of the simulation time in the selected trajectory (0.00 through 50.05 nsec). (b) The interaction diagram demonstrates the percentage interaction of ligand 1 with surrounding residues. (c) Root mean-squared fluctuation (RMSF) of molecule 1 fitted on the protein (red) or ligand (purple line). The atom numbers of 1 (A) correspond to the RMSF plot -axis (B). The ligand is shown in green ball-and-stick, oxygen atoms in red, carbon atoms in black, and nitrogen atoms in blue.
(a)
(b)
(c)