Towards understanding aromatase inhibitory activity via QSAR modeling.

Abstract:

:Aromatase is a rate-limiting enzyme for estrogen biosynthesis that is overproduced in breast cancer tissue. To block the growth of breast tumors, aromatase inhibitors (AIs) are employed to bind and inhibit aromatase in order to lower the amount of estrogen produced in the body. Although a number of synthetic aromatase inhibitors have been released for clinical use in the treatment of hormone-receptor positive breast cancer, these inhibitors may lead to undesirable side effects (e.g. increased rash, diarrhea and vomiting; effects on the bone, brain and heart) and therefore, the search for novel AIs continues. Over the past decades, there has been an intense effort in employing medicinal chemistry and quantitative structure-activity relationship (QSAR) to shed light on the mechanistic basis of aromatase inhibition. To the best of our knowledge, this article constitutes the first comprehensive review of all QSAR studies of both steroidal and non-steroidal AIs that have been published in the field. Herein, we summarize the experimental setup of these studies as well as summarizing the key features that are pertinent for robust aromatase inhibition.

journal_name

EXCLI J

journal_title

EXCLI journal

authors

Shoombuatong W,Schaduangrat N,Nantasenamat C

doi

10.17179/excli2018-1417

subject

Has Abstract

pub_date

2018-07-20 00:00:00

pages

688-708

issn

1611-2156

pii

Doc688

journal_volume

17

pub_type

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