Hajiagha Bozorgi A, Kohan Isazadeh T. Structure-activity relationship investigation of matrix metalloproteinase inhibitors for designing new anti-cancer drugs. aumj 2025; 14 (3) :257-275
URL:
http://aums.abzums.ac.ir/article-1-1893-en.html
1- Department of Medicinal Chemistry, Faculty of Pharmacy, Alborz University of Medical Sciences, Karaj, Iran , atefehbozorgi@yahoo.com
2- Students Research Center, Faculty of Pharmacy, Alborz University of Medical Sciences, Karaj, Iran
Abstract: (52 Views)
Introduction: Matrix metalloproteinase inhibitors are potent anti-cancer agents. Developing a quantitative structure-activity relationship (QSAR) model can help understand inhibitor structures and design new molecules. This study aimed to build a QSAR model for matrix metalloproteinase inhibitors.
Methods: The research used 53 matrix metalloproteinase inhibitors with their IC50 activity from literature. Molecules were drawn and energy minimized in MOE software. Molecular descriptors were calculated and used to build a QSAR model.
Results: The QSAR model revealed that Van der Waals interactions, hydrophobic areas, and H-bonds are crucial for inhibitory activity.
Conclusion: The findings can be used to design new matrix metalloproteinase inhibitors for the development of anticancer drugs.
Type of Study:
Research |
Subject:
Special Received: 2025/01/29 | Accepted: 2025/05/25 | Published: 2025/05/25