000			02320nam a22002777a 4500
003			ZW-GwMSU
005			20250319084325.0
008			250319b |||||||| |||| 00| 0 eng d
022			_a09743626
040			_aMSU _bEnglish _cMSU _erda
050	0	0	_aQD31 JOU
100	1		_aRazzaghi-Asl, Nima _eauthor
245	1	0	_aQuantum chemical analysis of potential anti-Parkinson agents / _ccreated by Nima Razzaghi-Asl, Sara Shahabipour, Ahmad Ebadi and Azam Bagheri
264	1		_aBangalore : _bSpringer, _c2015.
336			_2rdacontent _atext _btxt
337			_2rdamedia _aunmediated _bn
338			_2rdacarrier _avolume _bnc
440			_aJournal of chemical sciences _vVolume 127, number 7,
520	3		_aMonoamine 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 MAO-B 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.
650			_aMAO-B _vCoumarin _xMolecular docking
700	1		_aShahabipour, Sara _eco author
700	1		_aEbadi, Ahmad _eco author
700	1		_aBagheri, Azam _eco author
856			_uhttps://doi.org/10.1007/s12039-015-0889-8
942			_2lcc _cJA
999			_c169370 _d169370