Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

In-Silico Analysis of Natural Products That Modulates Enzymes of Diabetic Target

Babita Aryal
,
Saroj Basnet
,
Bishnu P. Marasini
ORCID logo ,
Karan Khadayat
,
Darbin Kumar Poudel
ORCID logo ,
Ganesh Lamichhane
,
Prakriti Budhathoki
,
Purushottam Niraula
,
Sonika Dawadi
,
Rishab Marahatha
ORCID logo ,
Sitaram Phuyal
,
Niranjan Parajuli
* ORCID logo
Version 1 : Received: 29 June 2020 / Approved: 30 June 2020 / Online: 30 June 2020 (08:11:28 CEST)

How to cite: Aryal, B.; Basnet, S.; Marasini, B.P.; Khadayat, K.; Poudel, D.K.; Lamichhane, G.; Budhathoki, P.; Niraula, P.; Dawadi, S.; Marahatha, R.; Phuyal, S.; Parajuli, N. In-Silico Analysis of Natural Products That Modulates Enzymes of Diabetic Target. Preprints 2020, 2020060358. https://doi.org/10.20944/preprints202006.0358.v1. Aryal, B.; Basnet, S.; Marasini, B.P.; Khadayat, K.; Poudel, D.K.; Lamichhane, G.; Budhathoki, P.; Niraula, P.; Dawadi, S.; Marahatha, R.; Phuyal, S.; Parajuli, N. In-Silico Analysis of Natural Products That Modulates Enzymes of Diabetic Target. Preprints 2020, 2020060358. https://doi.org/10.20944/preprints202006.0358.v1.

Abstract

Metabolic enzymes are often targeted for drug development programs of metabolic diseases such as diabetes and its complications. Many secondary metabolites isolated from natural products have shown therapeutic action against these enzymes. However, some commercially available synthetic drugs have shown unfriendly impacts with various side effects. Thus, this research has focused on a comprehensive study of secondary metabolites showing better inhibitory activities towards metabolic enzymes such as α-amylase, α-glucosidase, aldose reductase, and lipase. Further receptor-based virtual screening was performed against the various secondary metabolites database designed in-silico. Using Gold combined with subsequent post-docking analyses, the score was obtained as methyl xestospongic ester (Gold score 65.83), 2,″4″-O-diacetylquercitrin (Gold score 65.15), kaempferol-3-O-neohesperidoside (Gold score 53.37) and isosalvianolic acid C methyl ester (Gold score 53.44) for lipase, aldol reductase, α-amylase, and α-glucosidase, respectively. Besides, vitexin and isovitexin for α-amylase; N-trans-Caffeoyl-tyramin for α-glucosidase; purpurolide F and schaftoside for lipase; acteoside and orientin for aldose reductase could be potential drugs for respective enzymes based on in-silico analyses, supported by experimental IC50 values reported. They could bind to the competitive sites of the various targets of metabolic enzymes, and finally, toxicity analysis using ProTox-II was also performed.

Keywords

Enzyme inhibition; Secondary Metabolites; In-silico Analysis; Molecular docking; Drug candidates

Subject

CHEMISTRY, Medicinal Chemistry

Copyright: This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Comments (1)

Comment 1
Received: 1 July 2020
Commenter: Pratibha Paudel
The commenter has declared there is no conflict of interests.
Comment: Very informative initiation.well done all the teams.
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