In silico evaluation of apoptogenic potential and toxicological profile of triterpenoids

Indian Journal of Pharmacology
Tanvi Himanshu Desai, Shrikant V Joshi

Abstract

Caspases-3 and 8 are key mediators of intrinsic and extrinsic pathway of apoptosis, respectively. Triterpenoids of natural and synthetic origin reported as anticancer agents with apoptotic potential and hence may prove to be good candidates for in silico testing against caspases-3 and 8. Various naturally-occurring and synthetic triterpenoids were subjected to activity prediction using PASS Online software, and among them, 67 compounds were selected for further processing. Protein structure of caspase-3 (3DEI) and caspase-8 (3KJQ) was obtained from the protein data bank and docked with selected triterpenoids using AutoDock Tools and AutoDock Vina. Toxicological profile was predicted based on clinical manifestations using PASS online software. The high docking score of -10.0, -9.9, -9.8, and -9.5 were shown by friedelin, tingenone, albiziasaponin A, and albiziasaponin C, respectively, for caspase-3, and -11.0, -9.6, -9.6, and -9.4 by β-boswellic acid, bryonolic acid, canophyllic acid, and CDDO, respectively, for caspase-8. Possible adverse events were predicted with varying degree of probability and major relevant effects were reported. Hydrostatic interactions along with formation of hydrogen bonds with specific amino acids in ...Continue Reading

References

Dec 24, 2011·Journal of Medicinal Food·Harish Chander DuttYashbir S Bedi
Oct 27, 2016·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Xiao-Huang XuJin-Jian Lu

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Citations

Jul 11, 2020·Current Topics in Medicinal Chemistry·Nusrat MasoodSuaib Luqman

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Software Mentioned

PASS
SURFNET
Autodock Vina
LigPlot +
ConCavity
AutoDock Tools
OpenBabel
GHECOM
PASS online
Fpocket

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Apoptosis

Apoptosis is a specific process that leads to programmed cell death through the activation of an evolutionary conserved intracellular pathway leading to pathognomic cellular changes distinct from cellular necrosis

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