Compounds isolated from Ageratum houstonianum inhibit the activity of matrix metalloproteinases (MMP-2 and MMP-9): An oncoinformatics study
Anupriya Verma1, Syed Mohd. Danish Rizvi2, Sibhghatulla Shaikh2, Mohd. Afaque Ansari2, Shazi Shakil1★, Fauzia Ghazal2, Mohd. Haris Siddiqui1, Mohd. Haneef1, Ajijur Rehman2★ Corresponding author
- 1Departments of Bio-Engineering, University, Lucknow, Uttar Pradesh, India.
- 2Biosciences, Integral University, Lucknow, Uttar Pradesh, India.
CORRESPONDENCE
Shazi Shakil
Departments of Bio-Engineering, University, Lucknow, Uttar Pradesh, India.
Received: 14-03-2013; Revised: 26-03-2013.
Volume 10, Issue 37 · pp. 18–26 · PUBLISHED 7 February 2014 · DOI: 10.4103/0973-1296.126653
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ABSTRACT
Background: In osteosarcoma tissue, both MMP-2 and MMP-9 are over expressed compared to their expression in non-affected stromal tissue. Hence, gelatinases are attractive targets for anti-osteosarcoma drugs. Objective: To study the inhibitory activity of compounds isolated from Ageratum houstonianum against MMP-2 and MMP-9 by in-silico approach. Material and Methods: We performed docking study using ‘Autodock 4.2’ between 1,2-benzenedicarboxylic acid-bis (2-ethylhexyl) ester; squalene; 3,5-bis (1,1-dimethylethyl) phenol; pentamethyl tetrahydro- 5H-chromene; (1, 4-cyclohexylphenyl) ethanone and 6-vinyl-7-methoxy-2,2-dimethylchromene with MMP-2 and MMP-9. Results: Among all six compounds isolated from Ageratum houstonianum, (1, 4-cyclohexylphenyl) ethanone showed the maximum potential as a putative inhibitor of both MMP-2 and MMP-9 enzymes with reference to ∆G (−7.95 and −8.2 kcal/mol, respectively) and Ki (1.48 and 0.98 μM, respectively) values. Total intermolecular energy of docking for (1, 4-cyclohexylphenyl) ethanone-MMP catalytic domain-interaction was found to be −8.55 kcal/mol for MMP-2 and −9.21 kcal/mol for MMP-9. Conclusion: This study explores molecular interactions between human MMPs (MMP-2 and MMP-9) and six natural compounds. This study predicts that (1,4-cyclohexylphenyl) ethanone is a more effi cient inhibitor of human MMP-2 and MMP-9 enzymes compared to the other natural compounds used in this study with reference to Ki and ∆G values.
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Verma, A., Rizvi, S. M. D., Shaikh, S., Ansari, M. A., Shakil, S., Ghazal, F., Siddiqui, M. H., Haneef, M., & Rehman, A. (2014). Compounds isolated from Ageratum houstonianum inhibit the activity of matrix metalloproteinases (MMP-2 and MMP-9): An oncoinformatics study. Pharmacognosy Magazine, 10(37), 18–26. https://doi.org/10.4103/0973-1296.126653