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Design, synthesis and in-silico & in vitro enzymatic inhibition assays of pyrazole-chalcone derivatives as dual inhibitors of α-amylase & DPP-4 enzyme

Manisha Nidhar, Priyanka Sonker, Vishal Prasad Sharma, Sanjay Kumar, and Ashish Kumar Tewari

Department of Chemistry, Institute of Science, Banaras Hindu University, Varanasi, India

 

E-mail: ashishtewarichem@gmail.com

Received: 14 August 2021  Accepted: 15 November 2021

Abstract:

A series of pyrazole-chalcone derivatives were designed, synthesized and evaluated for their in vitro α-amylase & DPP-4 inhibitory activity. The structure of the compounds thus prepared was confirmed by analytical, and spectral techniques, 1H-NMR, 13C-NMR and Mass spectroscopy. To preliminarily investigate the molecular targets and to confirm the experimental activity testing for these anti-diabetic compounds, the molecular docking studies were determined, using different target receptors i.e., DPP-4 (PDB: 2OLE), PPARγ (PDB: 5Y2O) & α-amylase enzyme (PDB: 5E0F). The docking study results revealed that pyrazole-chalcone derivatives exhibited better binding interaction to α-amylase enzyme over the DPP-4 enzyme & PPARγ. Depending on in silico experiments the designed compounds were selectively prioritized for synthesis. The synthesized compounds were subjected to enzyme-based in vitro α-amylase, DPP-4 inhibitory, and antioxidant activity. ADMET parameters like HBD, HBA, PSA, cLogP, molecular weight, bioavailability, and drug-likeness further confirmed that the compounds are potential lead compounds for future study. Compounds 4d and 6a exhibited highest activity toward α-amylase enzyme and DPP-4 enzyme.

Keywords: Pyrazole-chalcones; Docking; ADMET; α-amylase activity; DPP-4 activity

Full paper is available at www.springerlink.com.

DOI: 10.1007/s11696-021-01985-1

 

Chemical Papers 76 (3) 1707–1720 (2022)

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