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Updated: Jun 11, 2025
10:07
High-throughput Screening for Small-molecule Modulators of Inward Rectifier Potassium Channels
Published on: January 27, 2013
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Design, In silico Screening, Synthesis, Characterisation and DFT-based Electronic Properties of Dihydropyridine-based
Sujoy Karmakar1, Hriday Kumar Basak1,2, Uttam Paswan1
1Design, Synthesis and Simulation Laboratory, Department of Chemistry, Raiganj University, 733134, WB, India.
Current Computer-Aided Drug Design
|October 2, 2024
Summary
Researchers designed novel dihydropyrimidine (DHP) compounds as potential antihypertensive drugs. Compound 16 demonstrated excellent binding affinity and was synthesized, showing promise as a calcium channel blocker for hypertension treatment.
Area of Science:
- Medicinal Chemistry
- Computational Chemistry
- Pharmacology
Background:
- Hypertension is a global health concern with increasing mortality rates.
- Current antihypertensive therapies exist but new drug development is crucial.
Purpose of the Study:
- Design novel dihydropyrimidine (DHP) based antihypertensive agents.
- Evaluate drug-likeness and binding mechanisms of designed ligands against Cav1.2.
- Synthesize and characterize the most promising drug candidate.
Main Methods:
- Homology modeling for human Cav1.2 protein structure.
- Molecular docking and dynamics simulations for binding analysis.
- DFT calculations and SwissADME for property evaluation.
Main Results:
- Nineteen DHP compounds were designed as potential calcium channel blockers.
- Compound 16 exhibited superior binding affinity (-11.6 kcal/mol).
- Compound 16 was successfully synthesized and characterized.
Conclusions:
- Compound 16 shows significant potential as a calcium channel blocker.
- The study validates the use of computational methods in drug design.
- Further investigation is warranted for clinical application of compound 16.
Keywords:
Hypertensioncalcium channeldensity functional theoryelectronic properties.molecular dockingmolecular dynamics simulationMore Related Videos
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