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. 2020 Sep;27(9):2299-2307.
doi: 10.1016/j.sjbs.2020.04.002. Epub 2020 Apr 13.

In-silico elucidation of Moringa oleifera phytochemicals against diabetes mellitus

Bibi Zainab  1   2 , Zainab Ayaz  1   2 , Mona S Alwahibi  3 , Sajid Khan  2 , Humaira Rizwana  3 , Dina Wafik Soliman  3 , Asma Alawaad  3 , Arshad Mehmood Abbasi  1
Affiliations

In-silico elucidation of Moringa oleifera phytochemicals against diabetes mellitus

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

Abstract

Moringa oleifera is also known as "Miracle tree", due to its multiple uses and adaptability. Because of nutritive and pharmacological values, it is widely cultivated across the world. M. oleifera leaves are rich source of minerals, vitamins and many health beneficial secondary metabolites, and possess significant anti-diabetic potential. Consequently, Insilco study could be noteworthy to expand effective anti-diabetic drugs from this plant. Present study was designed to find out the best bioactive compounds of M. oleifera as a potential therapeutic agent against diabetes mellitus through In-silico method. For this, structures of phytochemicals were extracted from PubChem and docked to mutated protein from PBD. Afterwards, datasets were prepared for ligand based pharmacophore and their pharmacophoric features were generated from LigandScout. Finally five phytochemicals viz. anthraquinone, 2-phenylchromenylium (Anthocyanins), hemlock tannin, sitogluside (glycoside) and A-phenolic steroid were selected, which exhibited effective binding within the active binding pocket of the targeted protein. Ligand based pharmacophore model showed the key features i.e. HBD, HBA, aromatic ring, hydrophobic, positively ionizable surface essential for receptor binding. Our findings suggest that screened phytochemicals present in M. oleifera can be used as potential therapeutic drug candidates to treat diabetes mellitus.

Keywords: Docking; In-silico; Moringa oleifera; Pharmacophore; Phytochemicals anti-diabetic.

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Figures

Fig. 1
Fig. 1
Different parts of Moringa oleifera tree (https://www.google.com/search).
Fig. 2
Fig. 2
Crystal structure of insulin receptor kinase (https://www.rcsb.org/).
Fig. 3
Fig. 3
2D structures of phytochemical compounds of M. oleifera.
Fig. 4
Fig. 4
(a–e) Protein ligand interactions within active binding pocket of mutated protein of diabetes mellitus.
Fig. 5
Fig. 5
2D diagram of docking result of (a) 2-Phenylchromenylium (Anthocyanins) and (b) Hemlock Tannin with binding site region with mutated protein.
Fig. 6
Fig. 6
(c–e) 2D diagram of docking result of (c) Sitogluside (glycoside), (d) Phenolic Steroid and (e) Anthraquinone with binding site region with mutated protein..
Fig. 7
Fig. 7
Ligand based pharmacophore of (a) 2-Phenylchromenylium (Anthocyanins), (b) Hemlock Tannin, (c) Sitogluside (Glucoside), (d) A Phenolic Steroid and (e) Anthraquinone respectively
Fig. 8
Fig. 8
Pharmacophoric features of shortlisted phytochemicals of M. oleifera.
Fig. 9
Fig. 9
2d comparison of protein and five phytochemicals
See this image and copyright information in PMC

References

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