Table 2.

Results of molecular docking studies of compounds (5a-5m) and Diclofenac sodium into COX-1/COX-2.

C.C	Cyclooxygenase-1 (PDB ID: 1EQH)	Binding affinity	RMSD	Cyclooxygenase-2 (PDB ID: 4COX)	Binding affinity	RMSD
	Amino acid residues are implicated			Amino acid residues are implicated
5a	His207, Phe210,Thr212, His386,Val451	−7	47.654	Cys41, Tyr130, Leu152, Pro153, Arg469	−8.1	40.842
5b	Ile124, Lys532, Pro542	−7.6	2.569	Arg120,Val349,Phe381,Leu384,Tyr385,Trp387, Met522, Ala527	−8.7	2.174
5c	Phe142, Arg376, Arg374, Asn375	−7.2	34.832	Asn39,Cys41, Ala151, Leu152,Pro153, Gln461, Arg469	−8.5	41.132
5d	Val116, Arg120, Leu352, Tyr355, Gly526, Ala527, Leu531	−7.4	23.631	Arg120,Val349, Leu352,Tyr385, Ala527, Leu531	−8.4	22.256
5e	Phe142, Ser143,Val145, Arg374, Arg376, Arg374	−7.9	2.882	Arg44, Cys47, Leu152, Lys546	−8.3	2.521
5f	Ile46, Leu152, Pro153, Glu465, Lys468, Arg469	−8.7	5.873	Leu145,Val 228, Tyr373, Asn375, Asn537	−8.1	4.008
5g	Gln44, Ile46, Pro153,Glu465, Lys468, Arg469	−8.4	2.371	Cys41, Cys47, Tyr130, Leu152, Pro153, Arg469	−8.2	2.094
5h	Val116, Leu352, Ala527	−7.8	26.574	Cys47, Leu152, Pro153	−8	2.216
5i	Thr206, His207, His386, His388, Met391,Val447	−7.8	27.057	Cys41, Cys47, Tyr130, Leu152, Pro153, Arg469	−8.1	15.159
5j	Phe142,Val145, Arg374, Arg376, Pro538	−7.4	3.655	Val349, Leu352, Leu531, Ala 527	−8.2	25.085
5k	Ile46,Tyr130, Leu152,Gln461	−8	1.799	Ser121, Tyr 122, Ser126, Gln372, Lys532	−7.8	1.746
5l	Phe142, Ser143,Val145, Arg374, Asn375	−7.6	15.805	Asn39, Cys41, Leu152, Pro153, Lys468,Arg469	−8.1	45.125
5m	His207, His386, His388	−8	26.334	Ser121, Tyr 122, Ser126, Leu366, Phe367, Gln370	−8.0	28.242
Diclofenac sodium	Ile46,Cys47,Pro153,Pro156,Trp323,Gln327	−7.3	32.019	Trp323,Gln327,Cys47, Met48,Ser49, Pro153	−7.9	2.386

C.C- Compound Code, In Bold: H- bonding interaction, RMSD- Root Mean Square Deviation.