Pharmacognosy Magazine

ORIGINAL ARTICLE
Year
: 2014  |  Volume : 10  |  Issue : 37  |  Page : 18--26

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 
1 Department of Bio-Engineering, Integral University, Lucknow, Uttar Pradesh, India
2 Department of Biosciences, Integral University, Lucknow, Uttar Pradesh, India

Correspondence Address:
Shazi Shakil
Department of Bio-Engineering, Integral University, Lucknow - 226 026, Uttar Pradesh
India

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 «SQ»Autodock 4.2«SQ» 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 ΔG (−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 efficient inhibitor of human MMP-2 and MMP-9 enzymes compared to the other natural compounds used in this study with reference to Ki and ΔG values.


How to cite this article:
Verma A, Rizvi SD, Shaikh S, Ansari MA, Shakil S, Ghazal F, Siddiqui MH, Haneef M, Rehman A. Compounds isolated from Ageratum houstonianum inhibit the activity of matrix metalloproteinases (MMP-2 and MMP-9): An oncoinformatics study.Phcog Mag 2014;10:18-26


How to cite this URL:
Verma A, Rizvi SD, Shaikh S, Ansari MA, Shakil S, Ghazal F, Siddiqui MH, Haneef M, Rehman A. Compounds isolated from Ageratum houstonianum inhibit the activity of matrix metalloproteinases (MMP-2 and MMP-9): An oncoinformatics study. Phcog Mag [serial online] 2014 [cited 2022 Jan 25 ];10:18-26
Available from: http://www.phcog.com/article.asp?issn=0973-1296;year=2014;volume=10;issue=37;spage=18;epage=26;aulast=Verma;type=0