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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 27, Number 10
BKCSDE 27(10)
October 20, 2006 

HQSAR Study of Microsomal Prostaglandin E2 Synthase (mPGES-1) Inhibitors
Amor A. San Juan, Seung Joo Cho*, Hoon Cho*
HQSAR, Drug design, Inflammation, mPGES-1
Microsomal prostaglandin E2 synthase (mPGES-1) is an enzyme that is associated with inflammation, pain, fever and cancer. Hologram quantitative structure activity relationship (HQSAR) was conducted on the series of MK-886 compounds acting as mPGES-1 inhibitors. A training set with 24 compounds was used to establish the HQSAR model. The best model was chosen based on the cross-validated correlation coefficient (q2 = 0.884) and the correlation coefficient (r2 = 0.976). The model was utilized to predict the activity of the eight-test set of compounds giving the predictive r2 value of 0.845. The descriptors of the model are based on fragment distinction (atoms, bond and connectivity) and fragment size (2-5 atoms). The atomic contribution maps generated from HQSAR were useful in identifying the important structural features responsible for the inhibitory activity of MK-886 inhibitors. Based on the generated model, the presence of hydrophobic biphenyl group seems to enhance inhibition of mPGES-1 that is in agreement with the previous experiments. In addition, it seems important for a halogen to be substituted to the biphenyl ring and for an acyl group to be attached to the indole moiety for enhanced activity.
1531 - 1536
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