Research Article
Anti-Inflammatory and Antimicrobial Activities of Compounds Isolated from Distichochlamys benenica
Table 2
The XP docking scores and MM-GBSA binding free energy estimations (kcal/mol) of three molecules 1, 2, and diclofenac reference drug.
| | Compounds | COX-1 | COX-2 | | XP GlideScore (kcal/Mol) | MM-GBSA (kcal/Mol) | No of h-bonds | Residues | XP GlideScore (kcal/Mol) | MM-GBSA (kcal/Mol) | No of h-bonds | Residues |
| | 1 | -5.7 | -8.2 | 2 | Ser516, Phe518 | -6.5 | -29.7 | 3 | Arg120, Tyr355, Ser530 | | 2 | -5.1 | -8.8 | 2 | Ser516, Phe518 | -5.3 | -25.2 | 2 | Arg120, Tyr355 | | Diclofenac | -7.5 | -29.3 | — | — | -8.5 | -33.9 | 1 | Ser 530 |
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