3D-QSAR Study of Flavone Derivatives as Inhibitors of HeLa Cervix Adenocarcinoma Cell Lines
Jin Sil Yoo,
Hi Jae Cho,
Somi Kim Cho,
During the last century, flavonoids have been identified as multifunctional compounds with
properties and biological activities that depend on their diverse functional groups, which may include
hydroxyl, methyl, methoxy, glycosyl, isoprenyl, and various polymeric groups. In particular, methoxy
groups located on the basic flavonoid structure are intimately interrelated to bioavailability and translocation
in cells. The relationships between structure and activity of 23 flavones, including a methoxylated flavone, were
evaluated with regard to their cytotoxic effects in cervical cancer cells. Comparative molecular field analyses (CoMFA)
and comparative molecular similarity index analyses (CoMSIA) were performed to improve predictive 3D-QSAR models.
Models generated from CoMFA and CoMSIA yielded cross-validated correlation coefficient values (q2) of 0.602 and
0.537, and non-cross-validated values (r2) of 0.964 and 0.965, respectively. Thus, this study provides valuable information
on the suitability of modified flavones as chemotherapeutic agents. In addition, CoMFA and CoMSIA contour maps were
used to design and structurally modify a flavone compound with functional groups to maximize its anticancer effects.
Keywords: Adenocarcinoma, biophore, CoMFA, CoMSIA, cytotoxicity, flavonoid-derivatives.
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