Volume 14, Issue 3 (Summer 2025)
aumj 2025, 14(3): 257-275 |
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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
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
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.
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.
Keywords: Matrix metalloproteinase inhibitors, QSAR (Quantitative structure-activity relationship), Anti-cancer agents, Molecular descriptors, Van der Waals interactions
Type of Study: Research |
Subject:
Special
Received: 2025/01/29 | Accepted: 2025/05/25 | Published: 2025/05/25
Received: 2025/01/29 | Accepted: 2025/05/25 | Published: 2025/05/25
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