Department of Physics, University of Calicut, Malappuram, 673635, Kerala, India.
Department of Chemistry, University of Calicut, Malappuram, 673635, Kerala, India.
Comput Biol Chem. 2019 Jun;80:46-53. doi: 10.1016/j.compbiolchem.2019.03.006. Epub 2019 Mar 14.
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.
苯磺酸氨氯地平（AMB）是一种合成的二氢吡啶类钙通道阻滞剂，具有降压和抗心绞痛作用。使用 DFT/B3LYP/6-311++G（d，p）理论水平对 AMB 进行了量子计算研究，以研究 AMB 的分子结构特性、非线性特性和抗氧化特性。亲电和亲核位点以及完整的 NBO 分析有助于确定分子间的电子相互作用及其稳定能。还进行了完整的 NBO 分析以确定分子间的电子相互作用及其稳定能。Mulliken 种群、NBO 和 MEP 的电荷分布相关。此外，还评估了 AMB 的抗氧化特性，以检查这些抗氧化作用是否有助于抗氧化治疗的作用。此外，这些化合物的分子对接研究表明，它们与单胺氧化酶 B 具有良好的选择性特征，具有更好的结合亲和力，并证实 AMB 是一种有效的抗氧化剂。
