Table 1.

Celecoxib and sesquiterpenes calculated binding affinity and water involvement in binding to the COX-2 active site.

Compound	Binding affinity Kcal/mol	Stabilized water	Destabilized water	Displaced water
Celecoxib	−11.9	2	9	14
α-Santonin	−9.2	3	8	5
Sclareolide	−7.0	2	3	7
Leucodin	−8.8	3	11	5
FP1	−9.3	Not found	Not found	Not found
FP2	−9.3	3	8	7
FP3	−9.1	6	9	13
FP4	−8.7	3	10	11
FP5	−8.8	2	8	13
FP6	−9.4	3	9	7
FP7	−6.5	1	6	7
FP8	−6.6	1	4	9
FP9	−9.2	2	9	17