Table 4.
Binding energy and interactions of potential twelve NSAIDs on MAPK10 (PDB ID: 3TTJ).
| Protein | Ligand | PubChem ID | Symbol | Binding energy (kcal/mol) | Hydrogen bond interactions | Hydrophobic Interactions |
|---|---|---|---|---|---|---|
| Amino acid residue | Amino acid residue | |||||
| 3TTJ | Mefenamic acid | 32,176 | R1 | − 6.4 | Arg-107 | Asp-207, Gln-75 |
| Leu-206, Lys-93 | ||||||
| Asn-194, Asp-207 | ||||||
| Naproxen | 4044 | R2 | − 6.1 | Asn-194, Lys-93 | Arg-107, Asp-189 | |
| Val-225, Lys-191 | ||||||
| Gln-75, Gly-73 | ||||||
| Tolmetin | 3308 | R3 | − 6.7 | Asn-194, Asp-189 | Lys-106, Leu-210 | |
| Ala-211, Arg-110 | ||||||
| Arg-230, Lys-191 | ||||||
| Arg-107, Thr-103 | ||||||
| Fenoprofen | 3342 | R4 | − 6.5 | Lys-93, Lys-191 | Ser-193, Ser-72 | |
| Asn-194 | Val-78, Gly-73 | |||||
| Gln-75, Ala-74 | ||||||
| Arg-107 | ||||||
| Ketorolac | 3826 | R5 | − 7.1 | Glu-111, Arg-107 | Asp-207, Leu-206 | |
| Asn-194, Lys-93 | Gln-75, Ser-193 | |||||
| Ser-72, Val-78 | ||||||
| Gly-73 | ||||||
| Ketoprofen | 3825 | R6 | − 6.5 | Lys-93, Asn-194 | Val-78, Leu-206 | |
| Ser-193 | Arg-107, Gln-75 | |||||
| Gly-73 | ||||||
| Ibuprofen | 3672 | R7 | − 5.6 | Lys-93, Ser-193 | Leu-206, Ala-74 | |
| Asn-194 | Gly-73, Gln-75 | |||||
| Val-78 | ||||||
| Flubiprofen | 3394 | R8 | − 6.9 | Lys-191, Asp-189 | Lys-93, Val-78 | |
| Asn-194 | Gly-73, Arg-107 | |||||
| Gln-75 | ||||||
| Oxaprozin | 4614 | R9 | − 7.1 | Asn-194, Arg-107 | Asp-189, Thr-103 | |
| Lys-191 | Ser-217, Val-225 | |||||
| Arg-230 | ||||||
| Sulindac | 1,548,887 | R10 | − 7.4 | Asn-152 | Arg-107, Asn-194 | |
| Lys-93, Ser-72 | ||||||
| Gly-73, Ser-193 | ||||||
| Ala-74 | ||||||
| Diclofenac | 3033 | R11 | − 6.7 | Asn-194 | Ser-72, Gly-73 | |
| Ser-193, Gln-75 | ||||||
| Arg-107, Lys-93 | ||||||
| Leu-206, Val-78 | ||||||
| Gly-71 | ||||||
| Rofecoxib | 5090 | R12 | − 7.5 | Asn-194, Lys-191 | Asp-189, Arg-230 | |
| Ser-217 | Thr-203, Leu-210 | |||||
| Gly-209, Ala-211 | ||||||
| Arg-107 |