Docking studies of a Triazole-based Chalcone on Various Matrix Metalloproteinases
Soliman, O., Debes, K., Saied, N., Keshk, R., Beltagy, D., Teleb, M., El Massry, A., Khattab, S. (2025). Docking studies of a Triazole-based Chalcone on Various Matrix Metalloproteinases. EKB Journal Management System, 3(1), 23-33. doi: 10.21608/ajst.2025.347755.1059
Omar A. Soliman; Kholoud Khaled Debes; Nesreen Saied; Reda M. Keshk; Doha M. Beltagy; Mohamed Teleb; Abdel Moneim El Massry; Sherine N Khattab. "Docking studies of a Triazole-based Chalcone on Various Matrix Metalloproteinases". EKB Journal Management System, 3, 1, 2025, 23-33. doi: 10.21608/ajst.2025.347755.1059
Soliman, O., Debes, K., Saied, N., Keshk, R., Beltagy, D., Teleb, M., El Massry, A., Khattab, S. (2025). 'Docking studies of a Triazole-based Chalcone on Various Matrix Metalloproteinases', EKB Journal Management System, 3(1), pp. 23-33. doi: 10.21608/ajst.2025.347755.1059
Soliman, O., Debes, K., Saied, N., Keshk, R., Beltagy, D., Teleb, M., El Massry, A., Khattab, S. Docking studies of a Triazole-based Chalcone on Various Matrix Metalloproteinases. EKB Journal Management System, 2025; 3(1): 23-33. doi: 10.21608/ajst.2025.347755.1059

Docking studies of a Triazole-based Chalcone on Various Matrix Metalloproteinases

Alexandria Journal of Science and Technology
Article 3, Volume 3, Issue 1 - Serial Number 5, June 2025, Page 23-33  XML PDF (1.32 MB)
Document Type: Research article
DOI: 10.21608/ajst.2025.347755.1059
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Authors
Omar A. Soliman1; Kholoud Khaled Debes2; Nesreen Saied3; Reda M. Keshk2; Doha M. Beltagy4; Mohamed Teleb email 5; Abdel Moneim El Massry6; Sherine N Khattab6
1Department of Clinical Pharmacy, Alexandria University Main Teaching Hospital, Alexandria, Egypt. Department of Human Genetics, Medical Research Institute, Alexandria University, Alexandria, Egypt.
2Chemistry Department, Faculty of Science, Damanhour University, Damanhour 22511, Egypt.
3Department of Physics and Chemistry, Faculty of Education, Alexandria University, Egypt
4Biochemistry Department, Faculty of Science, Damanhour University, Damanhour 22511, Egypt.
5Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Alexandria University, Alexandria 21521, Egypt
6Chemistry Department, Faculty of Science, Alexandria University, Alexandria 21321, Egypt
Abstract
Docking is a powerful tool that has been validated for lead optimization. Cancer research has been always concerned with matrix metalloproteinases (MMPs) inhibition being a validated druggable target that is implicated in almost all stages of carcinogenesis. Therefore, optimization of lead inhibitors is of utmost importance. The present study explores the possible binding modes of a novel triazole-based chalcone into various MMPs catalytic domains in attempt to explore its potential as possible MMP inhibitors, identify its isoform selectivity and deduce the structural determinants of activity within the scaffold. The investigated chalcone, referred to as compound 3, demonstrated preferential binding to MMP-9 and MMP-13 in terms of favorable binding energies (-11.92 and -11.25 kcal/mol), inhibition constants (1.82 and 5.65 nM), electrostatic (-0.38 and -0.14 Kcal/mol) and vdW (-13.63 and -13.32 Kcal/mol, respectively) interactions referring to its potential utility for targeted selective tumor-associated MMPs inhibition. These results encourage further research to evaluate the compound’s in vitro potency of the studied compound against MMP-9 and MMP-13 and sensitive cancer cell lines.
Keywords
Molecular Modelling; Docking; MMPs; Cancer; Azoles
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