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Journal of Pharmacognosy and Phytochemistry

Journal of Pharmacognosy and Phytochemistry

Vol. 13, Issue 5 (2024)

Computational modeling for designing of syringic acid against mTOR1: As potent anticancer agents

Author(s):

Bhavana Yadav, Jitender Malik, Shikha Sharma, Deepak Jhariya and Himesh Soni

Abstract:

Background: There is a growing interest in multitargeting tactics for the development of new anticancer treatments that are both more effective and have fewer side effects. These strategies aim to disrupt many signaling pathways associated with cancer development simultaneously. The mammalian target of rapamycin (mTOR) signaling pathway is an attractive target for the development of anticancer medicines due to its role in regulating cell growth, proliferation, and survival.
Method: The present study employed a molecular docking technique to attempt the identification of inhibitors for the mTOR1 protein. The Auto Dock software was employed to ascertain the binding through a grid-based docking approach. The Merck Molecular Force Field (MMFF) was employed to construct the 2D structures of compounds, which were subsequently converted to 3D and energetically minimized until reaching a gradient of 0.01.
Result: The molecular docking of syringic acid with mTOR1 protein showed binding energy (Kcal/mol) -3.86 kcal mol–1.
Conclusion: In theory, all of the ligand compounds have demonstrated promising docking scores. The docking analysis of ferulic acid indicated a docking score of -3.86 kcal mol–1, suggesting that it has the potential to be an effective inhibitor of the mTOR1 protein. This could potentially help overcome resistance mechanisms and enhance the effectiveness of cancer treatment.
 

Pages: 359-363  |  106 Views  40 Downloads


Journal of Pharmacognosy and Phytochemistry Journal of Pharmacognosy and Phytochemistry
How to cite this article:
Bhavana Yadav, Jitender Malik, Shikha Sharma, Deepak Jhariya and Himesh Soni. Computational modeling for designing of syringic acid against mTOR1: As potent anticancer agents. J Pharmacogn Phytochem 2024;13(5):359-363. DOI: 10.22271/phyto.2024.v13.i5e.15099

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