DFT studies on global parameters,antioxidant mechanism and molecular docking of amlodipine besylate |
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| Affiliation: | 1. Department of Physics, University of Calicut, Malappuram, 673635, Kerala, India;2. Department of Chemistry, University of Calicut, Malappuram, 673635, Kerala, India;1. Dipartimento di Ingegneria Informatica, Modellistica, Elettronica e Sistemistica, Università della Calabria, I-87036 Arcavacata di Rende, Italy;2. Dipartimento di Chimica e Tecnologie Chimiche, Università della Calabria, I-87036 Arcavacata di Rende, Italy;1. Department of Chemistry, Bannari Amman Institute of Technology (Autonomous), Sathyamangalam, Erode 638 401, Tamil Nadu, India;2. Department of Physics, Bannari Amman Institute of Technology (Autonomous), Sathyamangalam, Erode 638 401, Tamil Nadu, India;1. Department of Chemistry, National Institute of Technology, Tiruchirappalli 620015, India;2. Department of Physics, Dr. MGR Educational and Research Institute University, Maduravoyal, Chennai 600095, India;3. Department of Biotechnology, Dr. MGR Educational and Research Institute University, Maduravoyal, Chennai 600095, India;4. Centre of Advanced Study in Crystallography and Biophysics, University of Madras, Guindy Campus, Chennai 600025, India;1. Radiation & Photochemistry Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400085, India;2. Natsol Laboratories, J. N. Pharmacity, Visakhapatnam 531019, India;3. Chemistry Division, Bhabha Atomic Research Centre, Trombay, Mumbai 400085, India |
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| Abstract: | 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. |
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| Keywords: | Amlodipine besylate Dihydropyridine calcium channel blocker NBO analysis NBO NLO Antioxidant activity Molecular docking |
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