DFT studies on global parameters, antioxidant mechanism and molecular docking of amlodipine besylate

• Published in: Computational biology and chemistry 2019-06, Vol.80, p.46-53
• Main Authors: Safna Hussan, K.P., Shahin Thayyil, M., Rajan, Vijisha K., Muraleedharan, K.
• Format: Article
• Language: English
• Subjects: Amlodipine besylate; Antioxidant activity; Dihydropyridine calcium channel blocker; Molecular docking; NBO; NBO analysis; NLO
• ISSN: 1476-9271; 1476-928X
• DOI: 10.1016/j.compbiolchem.2019.03.006

[Display omitted] •The Density Function Theory calculations on AMB were done using Gaussian 09 and its molecular docking were carried out using Schrodinger Maestro.•The global descriptors, NBO and MEP of AMB revealed its activity,intermolecular electronic interactions and their stabilization energies.•The antioxidant activity of AMB shows that it can readily scavenge free radicals in the biological system along with its β-blocking capacity.•The molecular docking studies of AMB demonstrated a good selectivity profile with Monoamine oxidase B with suitable binding affinity and score. Amlodipine besylate (AMB) is a synthetic dihydropyridine calcium channel blocker with antihypertensive and anti-anginal effects. Quantum computational investigations on AMB were done using DFT/B3LYP/6-311++G (d, p) level of theory, to study the molecular structural properties, nonlinear properties and antioxidant properties of AMB. The electrophilic and nucleophilic sites along with complete NBO analysis helps to locate the intermolecular electronic interactions and their stabilization energies. Complete NBO analysis was additionally done to locate the intermolecular electronic interactions and their stabilization energies. Charge distributions of Mulliken population, NBO and MEP are correlated. Also, the antioxidant properties of AMB were assessed to check whether these antioxidant effects contribute to the effects of antioxidant therapy. Further, the molecular docking studies of these compounds demonstrated a good selectivity profile with Monoamine oxidase B with better binding affinity and confirms AMB is a potent antioxidant.