آنالیز کوانتو شیمیائی ترکیبات ضد پارکینسون

رزاقی اصل, نیما and شهابی پور, سارا and عبادی, احمد and اعظم, باقری (1394) آنالیز کوانتو شیمیائی ترکیبات ضد پارکینسون. Journal of Chemical Sciences ــ 127 (7). pp. 1211-1220. شاپا 3626-0974


Official URL: http://www.springer.com/chemistry/journal/12039


Quantum Chemical Analysis of Potential Anti-Parkinson Agents

English Abstract

Monoamine oxidases (MAOs) are amine oxidoreductase falvoenzymes that belong to the integral proteins of the outer mitochondrial membrane. MAO exists in two distinct isoforms; MAO-A and MAO-B. Inhibition of MAO-A and MAO-B is important for developing antidepressant and antiparkinson agents, respectively. In the light of the above explanations, detailed structure binding relationship studies on the intermolecular binding components of MAO-B complexes may unravel the way toward developing novel anti-Parkinson agents. In the present contribution, intermolecular binding pattern for a series of experimentally validated 3-arylcoumarin MAO-B inhibitors (1–9) have been elucidated via molecular docking and density functional theory (DFT) calculations. Intermolecular binding energy components could not be analyzed by docking and due to this limitation, quantum mechanical (QM) calculations including functional B3LYP in association with split valence basis set (Def2-SVP) were applied to estimate the ligand-residue binding energies in the MAOB active site. Moreover; results were interpreted in terms of calculated polarization effects that were induced by individual amino acids of the MAO-B active site. The results of the present study provide an approach to pharmacophore-based modification within the 3-arylcoumarin scaffold for potent MAO-B inhibitors.

Item Type:Article
زبان سند : انگلیسی
نویسنده مسئول :نیما رزاقی اصل
نویسنده :سارا شهابی پور
نویسنده :احمد عبادی
نویسنده :باقری اعظم
Additional Information:Impact Factor (2015)1.085 Indexed in: ISI, scopus, cas, Embase, Ebsco, Google Scholar,
کلیدواژه ها (انگلیسی):MAO-B; Coumarin; Molecular docking; Quantum mechanical calculation
Subjects:QV pharmacology > QV 744 Medicinal Chemistry
QV pharmacology
Divisions:School of Pharmacy > Department of Medicinal Chemistry
ID Code:6923
Deposited By: Dr Nima Razzaghi-Asl
Deposited On:08 Jul 1394 07:56
Last Modified:12 Dec 1396 08:29

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