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This research aims to discover new ligands targeting α₁A- and α₂A-adrenergic receptors using a combination of experimental and computational methods.

Discovery of Novel Aryliperazine-Benzodioxin Derivatives as Sub-types α₁- and α₂-adrenoceptors Ligands: An In Silico and In vitro Pharmacological Approach

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This research aims to discover new ligands targeting α₁A- and α₂A-adrenergic receptors using a combination of experimental and computational methods.
Designed and synthesized arylpiperazinyl benzodioxine derivatives (10–25)
Performed binding affinity assays using competitive radioligand displacement
Conducted molecular docking studies and 3D-QSAR/CoMFA modeling
Compound 11 showed high affinity for α₁A receptor (Ki = 16.5 nM)
Compound 17 demonstrated the highest selectivity for α₂A receptor (Ki = 25.6 nM)
DFT calculations revealed compound 25's enhanced polarizability and electrophilic profile

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In Silico and In Vitro Pharmacological Evaluations Reveal New Ligands for Alpha Adrenoceptors, Suggesting Potential CNS Applications.

Hatim et al. (2026) studied this question.

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