Analgesic, Anti-inflammatory, Antipyretic, and In Silico Measurements of Sonneratia caseolaris (L.) Fruits from Sundarbans, Bangladesh

Table 6

Binding characteristics of ligands against COX 2.

Ligands	Protein	Binding affinity (kcal/mol)	Interacting amino acids
Diclofenac Na	5KIR	–7.1	Phe518, Val523, Met522, Leu352, Trp387, Ser530, Tyr385, Ala527, Val349, Ser353, Arg120, Tyr355
Ibuprofen		–7.3	Tyr355, His90, Phe518, Val523, Ala527, Ser530, Tyr385, Gly526, Trp387, Val349, Ser353, Leu352, Arg513
Rofecoxib		–9.7	Phe518, Ile517, Ala516, Arg513, His90, Leu352, Trp387, Met522, Ala527, Gly526, Val349, Val523, Ser353, Gln192, Tyr355
Vanillic acid		–6.3	Leu390, Ala199, Trp387, Glu203, Ala202, Thr206, His207, His388, Tyr385, His386, Leu391
Oleanolic acid		–8.1	Gln192, Gly354, His351, Asn350, Asp347, Ile564, Tyr355, His356
Maslinic acid		–7.7	Tyr355, His356, Gln192, His351, Phe580, Gly354, Asp347, Ser579, Ile564
Luteolin		–9.6	Tyr385, Ser530, Val349, Ser353, Trp387, Leu352, Phe518, Tyr355, Val523, His90, Ile517, Ala516, Gln192
Myricetin		–8.8	Tyr385, Ala527, Gly526, Val349, His90, Ser353, Tyr355, Gln192, Val523, Ile517, Phe518, Leu352, Ala516, Trp387, Leu384, Ser530,
Ellagic acid		–8.3	Phe580, Ser581, His351, Asp347, Tyr355, Asn350, Ser579

Compounds marked bold showed the best binding affinities.