Synthesis, molecular docking and ADMET prediction of novel swertiamarin analogues for the restoration of type-2 diabetes: an enzyme inhibition assay

Swertiamarin is a lead, biologically active compound obtained from Enicostemma littorale Blume and known to be identified for the anti-diabetic activity. Present work comprises the synthesis and structural optimization of seven novel swertiamarin analogues and those were not being reported elsewhere...

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Published inNatural product research Vol. 36; no. 9; pp. 2197 - 2207
Main Authors Kumar, Satyender, Niguram, Prakash, Bhat, Vedika, Jinagal, Seema, Jairaj, Vinod, Chauhan, Neelam
Format Journal Article
LanguageEnglish
Published England Taylor & Francis 03.05.2022
Subjects
ADMET
anti-diabetic
Diabetes Mellitus, Type 2 - drug therapy
dipeptidyl peptidase-IV (DPP-IV)
Dipeptidyl-Peptidase IV Inhibitors - chemistry
Dipeptidyl-Peptidase IV Inhibitors - pharmacology
enzyme inhibition
fluorination
Humans
Hypoglycemic Agents - chemistry
Hypoglycemic Agents - pharmacology
in silico
Iridoid Glucosides
Molecular Docking Simulation
Pyrones
Swertiamarin
dipeptidyl peptidase-IV (DPP-IV)
enzyme inhibition
fluorination
anti-diabetic
in silico
ADMET
Swertiamarin
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Summary:Swertiamarin is a lead, biologically active compound obtained from Enicostemma littorale Blume and known to be identified for the anti-diabetic activity. Present work comprises the synthesis and structural optimization of seven novel swertiamarin analogues and those were not being reported elsewhere till date. Swertiamarin was isolated, followed by modifications that have been accomplished amidst fluorinating, acetylating and oxidizing agents and also performed chromatographic purity and characterization of analogues. Furthermore, the swertiamarin analogues were screened for dipeptidyl peptidase IV (DPP-IV) enzyme inhibition with in silico studies. Besides, the pharmacokinetics and toxicity of analogues were predicted using ADMET software. In a nutshell, the compounds such as SNIPERSV-4 and SNIPERSV-7 have to pose good initial activity (∼48%) in comparison to standard DPP-IV inhibitor (Sitagliptin). The identified analogues were active against DPP-IV enzyme in preliminary screenings, and these findings would be beneficial for the new age researchers also for the therapy of diabetes.
ISSN:1478-6419
1478-6427
DOI:10.1080/14786419.2020.1825428