# Discovery of New 7-Propanamide Benzoxaborole as Potent Anti-SKOV3 Agent via 3D-QSAR Models

## TL;DR

This paper uses 3D-QSAR models to design a new benzoxaborole compound that effectively inhibits ovarian cancer cell growth.

## Contribution

A new 7-propanamide benzoxaborole compound was designed and validated for anti-SKOV3 activity using 3D-QSAR modeling.

## Key findings

- Compound 42 showed superior inhibitory potency compared to the lead compound.
- 3D-QSAR models provided insights into structural determinants for anti-SKOV3 activity.
- Compound 42 exhibited comparable activity to compound 41 in vitro.

## Abstract

Benzoxaboroles have garnered significant interest for their therapeutic potential in various diseases. Among them, 7-propanamide benzoxaborole has served as a new and valuable chemotype for anti-cancer agents, although their definitive intracellular target(s) remains elusive. Herein, three-dimensional quantitative structure–activity relationship (3D-QSAR) was used to systematically investigate the structure–activity relationships (SAR) of a series of 7-propanamide benzoxaboroles. Comparative molecular field analysis (CoMFA, r2 = 0.991, q2 = 0.626) and comparative molecular similarity indices analysis (CoMSIA, r2 = 0.964, q2 = 0.605) revealed critical structural determinants of 7-propanamide benzoxaboroles for inhibition of the ovarian cancer cell (SKOV3) proliferation. Based on the guidance of the critical structural determinants, we designed a new benzoxaborole compound 42 with high predicted inhibition activity values. In vitro proliferation assessment showed that compound 42 exhibited superior inhibitory potency to lead compound 1 and comparable activity to compound 41. These findings indicated that the SAR of benzoxaborole compounds through 3D-QSAR can offer valuable theoretical insights for the structural optimization of new benzoxaboroles as anti-SKOV3 agents.