Design, In silico Screening, Synthesis, Characterisation and DFT-based Electronic Properties of Dihydropyridine-based Molecule as L-type Calcium Channel Blocker
Sujoy Karmakar,
Hriday Kumar Basak,
Uttam Paswan
et al.
Abstract:Objective:
The objectives of this study are first to design potential antihypertensive drugs based
on the DHP scaffold, secondly, to analyse drug-likeness properties of the ligands and investigate
their molecular mechanisms of binding to the model protein Cav1.2 and finally to synthesise the
best ligand.
Methods:
Due to the lack of 3D structures for human Cav1.2, the protein structure was modelled
using a homology modelling approach. A protein-ligand complex's strength and binding
interaction were investigat… Show more
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