Fig. 6 | Scientific Reports

Fig. 6

From: Unveiling the anti-inflammatory wound healing potential of Ocimum canum extract and its phytochemicals via bioassay-guided isolation, fractionation, and computational studies

Fig. 6

(A) The co-crystalize inhibitor (DPS) show hydrogen bond interactions with LEU 164, ALA 165 and GLH 202 (B) Compound ND also show π-π interactions with TYR 223 and hydrogen bond interactions with HIE 166 and GLH 202. (C) compound SL also show higher binding affinity for Vascular endothelial growth factor receptor 2 (PDB ID: 3VO3) with binding free energy − 8.98 kcal/mol than co-crystal inhibitor (PDB ID: 0KF, IC50 = 1.4–1.8 nM) having score of −7.20 kcal/mol. (D) The co-crystallized inhibitor (0KF) show hydrogen interactions with GLU 885, CYC 919 and ASP 1046, while compound SL show hydrogen bond interaction with CYC 919.

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