Fig. 2. Interactions between residues within the carbonic anhydrase VI (CA VI) catalytic site and the top-ranked flavonoid, anthraquinone, and cinnamic acid derivative in this study: (A) kaempferol 3-rutinoside-4-glucoside, (B) aloe-emodin 8-glucoside, and (C) cynarin. Left and right images present interactions before and after molecular dynamic simulations, respectively. LEU, leucine; HIS, histidine; TRP, tryptophan; THR, threonine; ASN, asparagine; GLN, glutamine; TYR, tyrosine; PRO, proline; VAL, valine; PHE, phenylalanine; GLU, glutamic acid; ARG, arginine; ILE, isoleucine; GLY, glycine.
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