Docking studies on the selected montelukast-like molecules with the CYP2C8 enzyme were done to investigate their interactions. The results showed that some of the investigated structures have competition with montelukast to bind to the CYP2C8, based on the similarity of their binding energies. Based on the docking results, different interactions between the investigated structures and CYP2C8 were observable such as hydrogen bonding, σ–π, and cation–π interactions. A cation–π interaction between the Arg241 and chloroquinolin moiety was observable in most of the studied cases. A hydrogen bonding interaction between Ser100, Ser103, and Asn217 amino acids with the carboxylate moiety of the montelukast-like molecules was observable, as well. The CYP3A4, CYP2C8, and CYP2C9 have the role to oxidize montelukast to convert it to the more soluble compounds. This process was done by adding OH functional groups to it. New OH groups can facilitate its excretion from the body via kidneys by making it more hydrophilic. Therefore, the LogD values were considered as a measure of the ease of excretion. Based on the calculated LogD values, six of the studied structures will not obtain enough water solubility to be excreted from body by one oxidation process by the CYP2C8 enzyme and more of the oxidation process is needed. Between the studied structures, three of them showed the carboxylate moiety as the preferred binding site to the heme moiety. In total nine compounds need more of the oxidation process to obtain enough solubility to be excreted from the body .
Research on Chemical Intermediates – Springer Journals
Published: Mar 7, 2017
It’s your single place to instantly
discover and read the research
that matters to you.
Enjoy affordable access to
over 18 million articles from more than
15,000 peer-reviewed journals.
All for just $49/month
Query the DeepDyve database, plus search all of PubMed and Google Scholar seamlessly
Save any article or search result from DeepDyve, PubMed, and Google Scholar... all in one place.
Get unlimited, online access to over 18 million full-text articles from more than 15,000 scientific journals.
Read from thousands of the leading scholarly journals from SpringerNature, Elsevier, Wiley-Blackwell, Oxford University Press and more.
All the latest content is available, no embargo periods.
“Hi guys, I cannot tell you how much I love this resource. Incredible. I really believe you've hit the nail on the head with this site in regards to solving the research-purchase issue.”Daniel C.
“Whoa! It’s like Spotify but for academic articles.”@Phil_Robichaud
“I must say, @deepdyve is a fabulous solution to the independent researcher's problem of #access to #information.”@deepthiw
“My last article couldn't be possible without the platform @deepdyve that makes journal papers cheaper.”@JoseServera