Related Experiment Video
Updated: Jan 13, 2026

Pharmacophore Modeling for Targets with Extensive Ligand Libraries: A Case Study on SARS-CoV-2 Mpro
Published on: September 26, 2025
Discovery of New 7-Propanamide Benzoxaborole as Potent Anti-SKOV3 Agent via 3D-QSAR Models
Liyang Ji1,2, Jiong Zhang3, Huchen Zhou2
1School of Pharmaceutical Sciences, Shanghai Jiao Tong University, Shanghai 200240, China.
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.
More Related Videos
07:16Methods for the Discovery of Novel Compounds Modulating a Gamma-Aminobutyric Acid Receptor Type A Neurotransmission
Published on: August 16, 2018
10:29Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
Related Concept Videos
Structure-Activity Relationships and Drug Design
SAR studies the intricate relationship between a drug's chemical structure and biological activity. It focuses on understanding how modifications to a drug's structure can influence...
Local Anesthetics: Chemistry and Structure-Activity Relationship
Directing and Steric Effects in Disubstituted Benzene Derivatives
Drug Discovery: Overview
NMR Spectroscopy of Benzene Derivatives
Molecular Models