The role of human CYP2C8 in the metabolizing of montelukast-like compounds: a computational study

摘要: Docking studies on the selected montelukast-like molecules with CYP2C8 enzyme were done to investigate their interactions. The results showed that some of investigated structures have competition montelukast bind CYP2C8, based similarity binding energies. Based docking results, different interactions between and observable such as hydrogen bonding, σ–π, cation–π A interaction Arg241 chloroquinolin moiety was in most studied cases. bonding Ser100, Ser103, Asn217 amino acids carboxylate observable, well. CYP3A4, CYP2C9 role oxidize convert it more soluble compounds. This process by adding OH functional groups it. New can facilitate its excretion from body via kidneys making hydrophilic. Therefore, LogD values considered a measure ease excretion. calculated values, six will not obtain enough water solubility be excreted one oxidation is needed. Between structures, three them preferred site heme moiety. In total nine compounds need .