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. 2020 Sep;27(9):2444-2451.
doi: 10.1016/j.sjbs.2020.06.041. Epub 2020 Jun 30.

In silico authentication of amygdalin as a potent anticancer compound in the bitter kernels of family Rosaceae

Zainab Ayaz  1   2 , Bibi Zainab  1   2 , Sajid Khan  1 , Arshad Mehmood Abbasi  2 , Mohamed S Elshikh  3 , Anum Munir  1   4 , Abdullah Ahmed Al-Ghamdi  3 , Amal H Alajmi  3 , Qasi D Alsubaie  3 , Abd El-Zaher M A Mustafa  3   5
Affiliations

In silico authentication of amygdalin as a potent anticancer compound in the bitter kernels of family Rosaceae

Zainab Ayaz et al. Saudi J Biol Sci. 2020 Sep.

Abstract

Amygdalin a naturally occurring compound, predominantly in the bitter kernels of apricot, almond, apple and other members of Rosaceae family. Though, amygdalin is used as an alternative therapy to treat various types of cancer but its role in cancer pathways has rarely been explored yet. Therefore, present study was intended with the aim to investigate the alleged anti-cancerous effects of amygdalin specifically on PI3K-AKT-mTOR and Ras pathways of cancer in human body. Computational modelling and simulation techniques were used to assess the effect of amygdalin on PI3K-AKT-mTOR and Ras pathways using different level of dosage. It was observed that amygdalin had direct and substantial contribution to regulate PI3K-mTOR activities on threshold levels while the other caner pathways were effected indirectly. Consequently, amygdalin is a down-regulator of a cancer within a specified amount and contribute considerably to reduce various types of cancer in human. Furthermore, in-vitro and in-vivo analyses of amygdalin could be of helpful to authenticate its pharmacological effects.

Keywords: Amygdalin; Cancer; Modeling; PI3K–AKT–mTOR; Ras pathways; Simulation.

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Figures

Fig. 1
Fig. 1
2D structure (a) and 3D structure (b) of amygdalin (pubchem.ncbi.nlm.nih.gov).
Fig. 2
Fig. 2
Pathways designed on MATLAB having 19 stimulatory and 12 inhibitory reactions.
Fig. 3
Fig. 3
Oral toxicity of amygdalin http://tox.charite.de/protox_II/).
Fig. 4
Fig. 4
Molecular weight of the species (Proteins).
Fig. 5
Fig. 5
Simulation graph of all the species involved in a pathway.
Fig. 6
Fig. 6
(a) PI3K level without dose, (b) exponential degradation of PI3K with dose.
Fig. 7
Fig. 7
(a) mTORC1 graph without dose, (b) increase of mTORC1 by applying dose.
Fig. 8
Fig. 8
(a) ERK graph without any dose (b) ERK graph with dose (250 mL).
Fig. 9
Fig. 9
(a) Akt graph without dose, (b) Akt graph with dose of 400 mL.
Fig. 10
Fig. 10
Amygdalin effect on Ras pathway before (a) and after dosage (b).
See this image and copyright information in PMC

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Further Reading

    1. Danhof M., Delange E., Dellapasqua O., Ploeger B., Voskuyl R. Mechanism-based pharmacokinetic-pharmacodynamic (PK-PD) modeling in translational drug research. Trends Pharmacol. Sci. 2008;29(4):186–191. - PubMed

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