Document Type : Original Research Article
Isfahan Pharmacy Students' Research Committee, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan, Iran
Biosensor Research Center, School of Advanced Technologies in Medicine, Isfahan University of Medical Sciences, Isfahan, Iran
The ligand–receptor complex formations between the monoamine oxidase–A (MAO–A) enzyme and its known inhibitors have been examined based on the in silico approach. The conformational structure of each ligand including moclobemide, tranylcypromine, phenelzine and isocarboxazid, has been allowed to relax during Molecular Docking (MD) simulation process. The quantitative binding energy and inhibition constant in addition to the qualitative interacting amino acids and types of interactions indicated that moclobemide and isocarboxazid could be considered for better enzyme inhibition whereas phenelzine could not be proposed for this purpose. Moreover, types of interactions and also number of interacting amino acids showed the favorability of moclobemide and isocarboxazid in comparison with other investigated ligands structures for MAO–A inhibition.
- K.S. Grotmol, H.C. Lie, J.H. Loge, N. Aass, D.F. Haugen, P.C. Stone, S. Kaasa, M.J. Hjermstad; Patients with advanced cancer and depression report a significantly higher symptom burden than non-depressed patients. Palliat. Support. care 17 (2019) 143-149.
- M.B. Youdim; Monoamine oxidase inhibitors, and iron chelators in depressive illness and neurodegenerative diseases. J. Neural Transmis. 125 (2018) 1719-1733.
- Q. Lv, X. Yang, M. Wang, J. Yang, Z. Qin, Q. Kan, H. Zhang, Y. Wang, D. Wang, Z. He; Mitochondria-targeted prostate cancer therapy using a near-infrared fluorescence dye–monoamine oxidase A inhibitor conjugate. J. Control. Rel. ;279 (2018) 234-422.
- W.Y. Kim, M. Won, A. Salimi, A. Sharma, J.H. Lim, S.H. Kwon , J.Y. Jeon, J.Y. Lee, J.S. Kim; Monoamine oxidase-A targeting probe for prostate cancer imaging and inhibition of metastasis. Chem. Commun. 55 (2019) 13267-13270.
- Z. Liu, K. Yang, X. Yan, T. Wang, T. Jiang, Q. Zhou, J. Qi, N. Qian, H. Zhou, B. Chen, P. Huang; The effects of tranylcypromine on osteoclastogenesis in vitro and in vivo. The FASEB J. 33 (2019) 9828-9841.
- J.S. Fowler, N.D. Volkow ,G.J. Wang , N. Pappas, J. Logan, C. Shea, D. Alexoff, R.R. MacGregor, D.J. Schlyer, I. Zezulkova, A.P. Wolf; Brain monoamine oxidase A inhibition in cigarette smokers. Proc. Nat. Acad. Sci. 93 (1996) 14065-14069.
- C. Noble, N.B. Holm, M. Mardal, K. Linnet; Bromo-dragonfly, a psychoactive benzodifuran, is resistant to hepatic metabolism and potently inhibits monoamine oxidase A. Toxicol. lett. 295 (2018) 397-407.
- P. Baldinger-Melich, G. Gryglewski, C. Philippe, G.M. James, C. Vraka, L. Silberbauer,T. Balber, T. Vanicek, V. Pichler, J. Unterholzner,G.S. Kranz; The effect of electroconvulsive therapy on cerebral monoamine oxidase A expression in treatment-resistant depression investigated using positron emission tomography. Brain Stimul. 12 (2019) 714-723.
- M. Naoi, W. Maruyama, M. Shamoto-Nagai; Type A monoamine oxidase and serotonin are coordinately involved in depressive disorders: from neurotransmitter imbalance to impaired neurogenesis. J. Neural Transmis. 125 (2018) 53-66.
- H. Chen, O. Engkvist, Y. Wang, M. Olivecrona, T. Blaschke; The rise of deep learning in drug discovery. Drug Discover. Today 23 (2018) 1241-1250.
- M. Soleimani, M. Mirzaei, M.R. Mofid, G. Khodarahmi, S.F. Rahimpour; Lactoperoxidase inhibition by tautomeric propylthiouracils. Asian J. Green Chem. 4 (2020) in press.
- P.A. Ghamsari, M. Samadizadeh, M. Mirzaei; Cytidine derivatives as inhibitors of methyltransferase enzyme. Eurasian Chem. Commun. 1 (2019) 310-317.
- H. Yousefvand, M. Mirzaei, M. Tabbakhian; Investigating chitosan–curcumin nanorings for containing fluorouracil. Turk. Comput. Theor. Chem. 1 (2017) 6-12.
- E. Naderi, M. Mirzaei, L. Saghaie, G. Khodarahmi, O. Gulseren; Relaxations of methylpyridinone tautomers at the C60 surfaces: DFT studies. Int. J. Nano Dimen. 8 (2017) 124-131.
- M. Mirzaei; Effects of carbon nanotubes on properties of the fluorouracil anticancer drug: DFT studies of a CNT-fluorouracil compound. Int. J. Nano Dimen. 3 (2013) 175-179.
- M. Mirzaei; Uracil-functionalized ultra-small (n, 0) boron nitride nanotubes (n= 3–6): Computational studies. Superlat. Microstruct. 57 (2013) 44-50.
- M. Mirzaei, N.L. Hadipour; Study of hydrogen bonds in crystalline 5-nitrouracil. Density functional theory calculations of the O-17, N-14, and H-2 nuclear quadrupole resonance parameters. J. Iran. Chem. Soc. 6 (2009) 195-199.
- M. Mirzaei, M. Meskinfam, M. Yousefi; Covalent hybridizations of carbon nanotubes through peptide linkages: a density functional approach. Comput. Theor. Chem. 981 (2012) 47-51.
- M. Mirzaei; Formation of a peptide assisted bi-graphene and its properties: DFT studies. Superlat. Microstruct. 54 (2013) 47-53.
- A. Kouchaki, O. Gulseren, N. Hadipour, M. Mirzaei; Relaxations of fluorouracil tautomers by decorations of fullerene-like SiCs: DFT studies. Phys. Lett. A 380 (2016) 2160-2166.
- A.G. Gilani, V. Taghvaei, E.M. Rufchahi, M. Mirzaei; Photo-physical and structural studies of some synthesized arylazoquinoline dyes. Spectrochim. Acta A 185 (2017) 111-124.
- M. Aghazadeh, M. Mirzaei; Hydrogen bond interactions in sulfamerazine: DFT study of the O-17, N-14, and H-2 electric field gradient tensors. Chem. Phys. 351 (2008) 159-162.
- O.M. Ozkendir, M. Mirzaei; Alkali metal chelation by 3–hydroxy–4–pyridinone. Adv. J. Chem. B 1 (2019) in press.
- A.N. Esfahani, M. Mirzaei, Flavonoid derivatives for monoamine oxidase–A inhibition. Adv. J. Chem. B 1 (2019) in press.
- R. Baniasadi, K. Harismah, M. Sadeghi, M. Mirzaei; Adsorption of vitamin C on a fullerene surface: DFT studies. J. Nanoanalys. 4 (2017) 1-7.
- H.E. Pence, A. Williams; ChemSpider: an online chemical information resource. J. Chem. Educ. 87 (2010) 1123-1124
- P.W. Rose, A. Prlić, A. Altunkaya, C. Bi, A.R. Bradley, C.H. Christie, et al.; The RCSB protein data bank: integrative view of protein, gene and 3D structural information. Nucleic Acids Res. 45 (2017) D271–D281.
- G.M. Morris, R. Huey, W. Lindstrom, M.F. Sanner, R.K. Belew, D.S. Goodsell, A.J. Olson; Autodock4 and AutoDockTools4: automated docking with selective receptor flexiblity. J. Computat. Chem. 16 (2009) 2785–2791.
- H. Nazemi, M. Mirzaei, E. Jafari; Curcumin antidepressant activity by monoamine oxidase–A inhibition. J. Adv. Chem. B 1 (2019) in press.