ORIGINAL_ARTICLE
Manufacturing High Quality Medical Catheters: A Technology Mastered by Few
Medical catheters come in a variety of sizes for various applications. From Foley catheter, a flexible tube that a clinician passes through the urethra and into the bladder to drain urine, to coronary stent, a tube-shaped device placed in the coronary arteries that supply blood to the heart, to keep the arteries open in the treatment of coronary heart disease, they address medical conditions in different fields, from urology, to cardiology, gastroenterology, gynaecology, and more.
https://www.ajchem-b.com/article_99009_e0c044d5d2b19687a3af8620974e31eb.pdf
2019-12-01
1
2
10.33945/SAMI/AJCB.2019.1.1
Medical catheter
polymer coating
medical device manufacturing
Ali
Hassan Zahraee
ahzahraee@gmail.com
1
Biomedical Engineering Department, School of Advanced Technologies in Medicine, Medical Devices Technology Skills Lab, Isfahan University of Medical Sciences, Isfahan, Iran
LEAD_AUTHOR
M.A.L. Bell, J. Shubert; Photoacoustic–based visual servoing of a needle tip. Sci. Reports 8
1
(2018) 15519.
2
2. D. Souza, I. Lerman, T.M. Halaszynski; Ultrasound technical aspects: How to improve
3
needle visibility. Atlas of Ultrasound–Guided Procedures in Interventional Pain
4
Management. Springer, New York, NY, 2018, 27–55.
5
3. J. Yang, E. Ward, T.W. Sung, J. Wang, C. Barback, N. Mendez, S. Blair, W.C. Trogler,
6
A.C. Kummel; Silica shells/adhesive composite film for color doppler ultrasound guided
7
needle placement. ACS Biomat. Sci. Eng. 3 (2017) 1780–1787.
8
4. P. Beigi, R. Rohling, T. Salcudean, V.A. Lessoway, G.C. Ng; Needle trajectory and tip
9
localization in real–time 3–D ultrasound using a moving stylus. Ultrasound Med. Biol. 41
10
(2015) 2057–2070.
11
5. F.W. Abdallah, A.J. Macfarlane, R. Brull; The requisites of needle–to–nerve proximity for
12
ultrasound–guided regional anesthesia: A scoping review of the evidence. Reg. Anesth.
13
Pain Med. 41 (2016) 221–228.
14
6. G. Reusz, P. Sarkany, J. Gal, A. Csomos; Needle–related ultrasound artifacts and their
15
importance in anaesthetic practice. Brit. J. Anaesth.112 (2014)794–802.
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7. R.H. Gottlieb, W.B. Robinette, D.J. Rubens, D.F. Hartley, P.J. Fultz, M.R. Violante; Coating
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agent permits improved visualization of biopsy needles during sonography. Am. J.
18
Roentgenol. 171 (1998) 1301–1302.
19
ORIGINAL_ARTICLE
Antidepressant Activity of Curcumin by Monoamine Oxidase–A Inhibition
Antidepressant activity of curcumin (Cur), as a very well–known herbal product, has been investigated within this work. Two tautomeric forms of Cur–a and Cur–b in addition to the reference structure of Moclobemide (Moc) have been optimized first to evaluate molecular descriptors for ligands. Subsequently, monoamine oxidase–A (MAO–A) has been prepared as receptor for molecular docking (MD) simulation. Interacting systems of ligand–receptor have been very well determined in both of quantitative and qualitative aspects. The results indicated that both of Cur–a and Cur–b are good ligands for interactions with MAO–A even better than Moc, in which Cur–a is more favorable, But based on the interaction of Moc with flavin group of MAO–A, Cur could be employed as a complementary compound for antidepressant activity. All the interacting mechanism of ligand–receptor are very well recognized with this work.
https://www.ajchem-b.com/article_97399_810b077a548cee9cd4e594d89d110d79.pdf
2019-12-01
3
9
10.33945/SAMI/AJCB.2019.1.2
curcumin
Monoamine oxidase-a
Moclobemide
antidepressant
In Silico
Hamidreza
Nazemi
hamidrezanazemii@gmail.com
1
Department of Medicinal Chemistry, School of Pharmacy and Pharmaceutical Sciences Branch, Isfahan University of Medical Sciences, Isfahan, Iran
AUTHOR
Mahmoud
Mirzaei
mirzaeimch@gmail.com
2
Biosensor Research Center, School of Advanced Technologies in Medicine, Isfahan University of Medical Sciences, Isfahan, Iran
LEAD_AUTHOR
Elham
Jafari
jafarii@pharm.mui.ac.ir
3
Department of Medicinal Chemistry, School of Pharmacy and Pharmaceutical Sciences Branch, Isfahan University of Medical Sciences, Isfahan, Iran
AUTHOR
Depression and other common mental disorders: global health estimates. World Health Organization, 2017.
1
Diagnostic and statistical manual of mental disorders (DSM–5®): American Psychiatric Association, 2013.
2
G.J. Peng, J.S. Tian, X.X. Gao, Y.Z. Zhou, X.M. Qin; Research on the pathological mechanism and drug treatment mechanism of depression. Cur. Neuropharmacol. 13 (2015) 514–23.
3
S.K. Al–Nuaimi, E.M. MacKenzie, G.B. Baker; Monoamine oxidase inhibitors and neuroprotection: a review. Am. J. Therapeuts. 19 (2012) 436–48.
4
S. Caroline, M.G.C. Zeind; Depressive Disorders. In Applied Therapeutics, the Clinical Use of Drugs 2017, p 1813–1833.
5
M. Bortolato, K. Chen, J.C. Shih; Monoamine oxidase inactivation: from pathophysiology to therapeutics. Adv. Drug Delivery Rev. 60 (2008) 1527–1533.
6
K.I. Shulman, N. Herrmann, S.E. Walker SE; Current place of monoamine oxidase inhibitors in the treatment of depression. CNS Drugs 27 (2013) 789–797.
7
T. Szafrański; Herbal remedies in depression–state of the art. Psychiatr. Pol. 48 (2014) 59–73.
8
D. Vina, S. Serra, M. Lamela, G. Delogu; Herbal natural products as a source of monoamine oxidase inhibitors: A review. Cur. Topics Med. Chem. 20 (2012) 2131–2144.
9
S. Prasad, S.C. Gupta, A.K. Tyagi, B.B. Aggarwal; Curcumin, a component of golden spice: from bedside to bench and back. Biotechnol. Adv.32 (2014) 1053–1064.
10
A.B. Kunnumakkara, D. Bordoloi, G. Padmavathi, J. Monisha, N.K. Roy, S. Prasad, et al.; Curcumin, the golden nutraceutical: multitargeting for multiple chronic diseases. British J. Pharmacol. 174 (2017) 1325–1348.
11
Y. Xu, B.S. Ku, H.Y. Yao, Y.H. Lin, X. Ma, Y.H. Zhang, et al.; The effects of curcumin on depressive–like behaviors in mice. Eur. J. Pharmacol. 518 (2005) 40–46.
12
S.K. Kulkarni, M.K. Bhutani, M. Bishnoi; Antidepressant activity of curcumin: involvement of serotonin and dopamine system. Psychopharmacol. 201 (2008) 435–442.
13
Q.X. Ng, S.S.H. Koh, H.W. Chan, C.Y.X. Ho; Clinical use of curcumin in depression: A meta–analysis. J. Am. Med. Direct. Assoc. 18 (2017) 503–508.
14
T. Partovi, M. Mirzaei, N.L. Hadipour; The C–H···O hydrogen bonding effects on the 17O electric field gradient and chemical shielding tensors in crystalline 1–methyluracil: A DFT study. Z. Naturforsch. A 61 (2006) 383–388.
15
M. Mirzaei, M. Meskinfam; Computational NMR studies of silicon nanotubes. Comput. Theor. Chem. 978 (2011) 123–125.
16
M. Mirzaei; Uracil–functionalized ultra–small (n, 0) boron nitride nanotubes (n= 3–6): Computational studies. Superlat. Microstruct. 57 (2013) 44–50.
17
M. Mirzaei; Effects of carbon nanotubes on properties of the fluorouracil anticancer drug: DFT studies of a CNT–fluorouracil compound. Int. J. Nano Dimens. 3 (2013) 175–179.
18
M. Mirzaei, R.S. Ahangari; Formations of CNT modified 5–(halogen) uracil hybrids: DFT studies. Superlat. Microstruct. 65 (2014) 375–379
19
E. Naderi, M. Mirzaei, L. Saghaie, G. Khodarahmi, O. Gulseren; Relaxations of methylpyridinone tautomers at the C60 surfaces: DFT studies. Int. J. Nano Dimens. 8 (2017) 124–131.
20
H.E. Pence, A. Williams; ChemSpider: an online chemical information resource, 2010.
21
M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, et al.; Gaussian 09, Revision A.02, Gaussian, Inc., Wallingford CT, 2016.
22
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.
23
Dassault Systèmes BIOVIA, Discovery Studio, San Diego: Dassault Systèmes, 2016.
24
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.
25
M. Soleimani, M. Mirzaei, M.R. Mofid, G. Khodarahmi, S.F. Rahimpour; Lactoperoxidase inhibition by tautomeric propylthiouracils. Asian J. Grenn Chem. Article in press.
26
Z.S. Alidoosti, M. Mirzaei; Comparative Examination of Moclobemide, Tranylcypromine, Phenelzine and Isocarboxazid for Monoamine Oxidase-A Inhibition. . Adv. J. Chem. B 1 (2019) pp
27
A.N. Esfahani, M. Mirzaei; Flavonoid Derivatives for Monoamine Oxidase–A Inhibition. Adv. J. Chem. B 1 (2019)
28
ORIGINAL_ARTICLE
Alkali Metal Chelation by 3–Hydroxy–4–Pyridinone
Chelations of neutral and one–electron positive ionic alkali metals including Lithium (Li/Li+), Sodium (Na/Na+) and Potassium (K/K+) by 3–Hydroxy–4–Pyridinone (HPO) have been investigated by the in silico density functional theory (DFT) approach. The investigated single HPO and corresponding complex systems have been first optimized and their properties have been then evaluated for the minimized energy structures. Moreover, the atomic scale quadrupole coupling constant (QCC) properties have been evaluated for further investigations of the optimized complex systems. The results indicated that the neutral/ionic states of alkali metals are important for determining the complex systems in addition to their element types. Moreover, the effects of chelations on molecular orbitals could propose complex systems for different diagnostics activities. The atomic scale properties also indicated that all atoms of complex systems are important for chelation processes. And finally, the HPO structure could be proposed for alkali metal chelation with differential diagnostic activities.
https://www.ajchem-b.com/article_99300_fdf4aa1d352f53b3ef0b37a1ae3b16ad.pdf
2019-12-01
10
16
10.33945/SAMI/AJCB.2019.1.3
Pyridinone
Alkali metal
Chelation
DFT
O. Murat
Ozkendir
ozkendir@gmail.com
1
Department of Energy Systems Engineering, Faculty of Technology, Tarsus University, Tarsus, Turkey
AUTHOR
Mahmoud
Mirzaei
mirzaeimch@gmail.com
2
Biosensor Research Center, School of Advanced Technologies in Medicine, Isfahan University of Medical Sciences, Isfahan, Iran
LEAD_AUTHOR
A. Sigel, H. Sigel, R.K. Sigel; The alkali metal ions: their role for life. Cham, Switzerland: Springer, 2016 .
1
J. Guon; Method and composition for testing for the presence of an alkali metal. United States Patent, USA, 1981.
2
Y. Li, Y. Lu, P. Adelhelm, M.M. Titirici, Y.S. Hu; Intercalation chemistry of graphite: alkali metal ions and beyond. Chem. Soc. Rev. 48 (2019) 4655-4687.
3
S. Komaba, T. Akatsuka, K. Ohura, C. Suzuki, N. Yabuuchi, S. Kanazawa, K. Tsuchiya, T. Hasegawa; All-solid-state ion-selective electrodes with redox-active lithium, sodium, and potassium insertion materials as the inner solid-contact layer. Analyst 142 (2017) 3857-3866.
4
M. Raban, R.A. Keintz, E.A. Noe;. Alkali metal chelation by diacetamide. Tetrahedron Lett. 20 (1979) 1633-1636.
5
V.M. Nurchi, R. Cappai, K. Chand, S. Chaves, L. Gano, G. Crisponi, M. Peana, M.A. Zoroddu, M.A. Santos; New strong extrafunctionalizable tris (3, 4-HP) and bis (3, 4-HP) metal sequestering agents: synthesis, solution and in vivo metal chelation. Dalton Transact. 48 (2019) 16167-16183.
6
J. Undurraga, K. Sim, L. Tondo, A. Gorodischer, E. Azua, K.H. Tay, D. Tan, R.J. Baldessarini; Lithium treatment for unipolar major depressive disorder: Systematic review. J. Psychopharmacol. 33 (2019) 167-176.
7
T. Elfassy, Y. Mossavar‐Rahmani, L. Van Horn, M. Gellman, D. Sotres‐Alvarez, N. Schneiderman, M. Daviglus, J.M. Beasley, M.M. Llabre, P.A. Shaw, G. Prado; Associations of sodium and potassium with obesity measures among diverse US Hispanic/Latino adults. Obesity 26 (2018) 442-450.
8
S.L. Jackson, M.E. Cogswell, L. Zhao, A.L. Terry, C.Y. Wang, J. Wright, S.M. Coleman King, B. Bowman, T.C. Chen, R. Merritt, C.M. Loria; Association between urinary sodium and potassium excretion and blood pressure among adults in the United States. Circulat. 137 (2018) 237-246.
9
T. Iwahori, H. Ueshima, N. Ohgami, H. Yamashita, N. Miyagawa, K. Kondo, S. Torii, K. Yoshita, T. Shiga, T. Ohkubo, H. Arima; Effectiveness of a self-monitoring device for urinary sodium-to-potassium ratio on dietary improvement in free-living adults: a randomized controlled trial. J. Epidemiol. 28 (2018) 41-47.
10
U.K. Udensi, P.B. Tchounwou; Potassium homeostasis, oxidative stress, and human disease. Int. J. Clin. Experiment. Physiol. 4 (2017) 111-122.
11
A. Cilibrizzi, V. Abbate, Y.L. Chen, Y. Ma, T. Zhou, R.C. Hider; Hydroxypyridinone journey into metal chelation. Chem. Rev. 118 (2018) 7657-7701.
12
P. Thipubon, W. Tipsuwan, C. Uthaipibull, S. Santitherakul, S. Srichairatanakool; Anti-malarial effect of 1-(N-acetyl-6-aminohexyl)-3-hydroxy-2-methylpyridin-4-one and green tea extract on erythrocyte-stage Plasmodium berghei in mice. Asian Pacific J. Tropical Biomed. 5 (2015) 932-936.
13
K. Harismah, M. Mirzaei, R. Moradi; DFT studies of single lithium adsorption on coronene. Z. Naturforsch. A 73 (2018) 685-691.
14
T. Partovi, M. Mirzaei, N.L. Hadipour; The C–H•••O hydrogen bonding effects on the 17O electric field gradient and chemical shielding tensors in crystalline 1-methyluracil: A DFT study. Z. Naturforsch. A 61 (2006) 383-388.
15
M. Mirzaei, M. Meskinfam; Computational NMR studies of silicon nanotubes. Comput. Theor. Chem. 978 (2011) 123-125.
16
M. Mirzaei; Uracil-functionalized ultra-small (n, 0) boron nitride nanotubes (n= 3–6): Computational studies. Superlat. Microstruct. 57 (2013) 44-50.
17
M. Mirzaei; Effects of carbon nanotubes on properties of the fluorouracil anticancer drug: DFT studies of a CNT-fluorouracil compound. Int. J. Nano Dimens. 3 (2013) 175-179.
18
M. Mirzaei, R.S. Ahangari; Formations of CNT modified 5-(halogen) uracil hybrids: DFT studies. Superlat. Microstruct. 65 (2014) 375-379
19
E. Naderi, M. Mirzaei, L. Saghaie, G. Khodarahmi, O. Gulseren; Relaxations of methylpyridinone tautomers at the C60 surfaces: DFT studies. Int. J. Nano Dimens. 8 (2017) 124-131.
20
M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, et al.; Gaussian 09, Revision A.02, Gaussian, Inc., Wallingford CT, 2016.
21
H.E. Pence, A. Williams; ChemSpider: an online chemical information resource, 2010.
22
S.F. Boys, F. Bernardi; Calculation of small molecular interactions by differences of separate total energies – some procedures with reduced errors. Mol. Phys. 19 (1970) 553-566.
23
H. Behzadi, N.L. Hadipour, M. Mirzaei; A density functional study of 17O, 14N and 2H electric field gradient tensors in the real crystalline structure of alpha-glycine. Biophys. Chem. 125 (2007) 179-183.
24
M. Mirzaei, N.L. Hadipour, M.R. Abolhassani; Influence of C-doping on the B-11 and N-14 quadrupole coupling constants in boron-nitride nanotubes: a DFT study. Z. Naturforsch. A 62 (2007) 56-60.
25
M. Mirzaei, N.L. Hadipour, A. Seif, M. Giahi; Density functional study of zigzag BN nanotubes with equivalent ends. Physica E 40 (2008) 3060-3063.
26
M. Mirzaei, M. Yousefi; Computational studies of the purine-functionalized graphene sheets. Superlat. Microstruct. 52 (2012) 612-617.
27
A. Yaraghi, O.M. Ozkendir, M. Mirzaei; DFT studies of 5-fluorouracil tautomers on a silicon graphene nanosheet. Superlat. Microstruct. 85 (2015) 784-788.
28
Z. Samadi, M. Mirzaei, N.L. Hadipour, S.A. Khorami; Density functional calculations of oxygen, nitrogen and hydrogen electric field gradient and chemical shielding tensors to study hydrogen bonding properties of peptide group (OC–NH) in crystalline acetamide. J. Mol. Graph. Model. 26 (2008) 977-981.
29
30. M. Mirzaei, N.L Hadipour; A computational NQR study on the hydrogen‐bonded lattice of cytosine‐5‐acetic acid. J. Comput. Chem. 29 (2008) 832-838
30
ORIGINAL_ARTICLE
Flavonoid Derivatives for Monoamine Oxidase–A Inhibition
The in silico molecular docking (MD) simulations have been performed to examine the efficacy of three flavonoid ligands including chrysin, apigenin and luteolin on monoamine oxidase–A (MAO–A) enzyme inhibitions in comparison with the reference moclobemide inhibitor. All the obtained quantitative and qualitative results indicated that the flavonoid ligands could be proposed as possible inhibitors for MAO–A enzyme activity. The most important note is that the ligands could interact with the coenzyme of MAO–A, which is dominant for enzyme inhibition. The results indicated that luteolin could be proposed as the best choice of MAO–A enzyme inhibitor among the investigated ligands.
https://www.ajchem-b.com/article_99309_98c83f67419069cd5d1a4f0a3cb8ea16.pdf
2019-12-01
17
22
10.33945/SAMI/AJCB.2019.1.4
Flavonoid
Monoamine oxidase–A
In Silico
Molecular docking
depression
Arman
Esfahani
a.nasr1947@gmail.com
1
Isfahan Pharmacy Students' Research Committee, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan, Iran
AUTHOR
Mahmoud
Mirzaei
mirzaeimch@gmail.com
2
Biosensor Research Center, School of Advanced Technologies in Medicine, Isfahan University of Medical Sciences, Isfahan, Iran
LEAD_AUTHOR
D. Checknita, T.J. Ekstrom, E. Comasco, K.W. Nilsson, J. Tiihonen, S. Hodgins; Associations of monoamine oxidase A gene first exon methylation with sexual abuse and current depression in women. J. Neural Transmis. 125 (2018) 1053–1064.
1
R. Bennett, E. Blochouse, D. Leech; Effect of individual plasma components on the performance of a glucose enzyme electrode based on redox polymer mediation of a flavin adenine dinucleotide–dependent glucose dehydrogenase. Electrochim. Acta 302 (2019) 270–276.
2
R.B. Katz, M. Toprak, S.T. Wilkinson, G. Sanacora, R. Ostroff; Concurrent use of ketamine and monoamine oxidase inhibitors in the treatment of depression: A letter to the editor. Gen. Hospital Psychiat. 54 (2018) 62– 64.
3
G. Li, H.X. Lou; Strategies to diversify natural products for drug discovery. Med. Res. Rev. 38 (2018) 1255–1294.
4
S. Mushtaq, B.H. Abbasi, B. Uzair, R. Abbasi; Natural products as reservoirs of novel therapeutic agents. EXCLI J. 17 (2018) 420– 451.
5
S.H. Nile, Y.S. Keum, A.S Nile, S.S. Jalde, R.V. Patel; Antioxidant, anti‐inflammatory, and enzyme inhibitory activity of natural plant flavonoids and their synthesized derivatives. J. Biochem. Mol. Toxicol. 32 (2018) e22002.
6
X.Y. Liu, X. Lv, P. Wang, C.Z. Ai, Q.H. Zhou, M. Finel, B. Fan, Y.F. Cao, H. Tang, G.B. Ge; Inhibition of UGT1A1 by natural and synthetic flavonoids. Int. J. Biol. Macromol. 126 (2019) 653–661.
7
M. Soleimani, M. Mirzaei, M.R. Mofid, G. Khodarahmi, S.F. Rahimpour; Lactoperoxidase inhibition by tautomeric propylthiouracils. Asian J. Grenn Chem. 4 (2020) 1–10.
8
T. Partovi, M. Mirzaei, N.L. Hadipour; The C–H…O hydrogen bonding effects on the 17Oelectric field gradient and chemical shielding tensors in crystalline 1–methyluracil: A DFTstudy. Z. Naturforsch. A 61 (2006) 383–388.
9
M. Mirzaei, M. Meskinfam; Computational NMR studies of silicon nanotubes. Comput. Theor. Chem. 978 (2011) 123–125.
10
M. Mirzaei; Uracil–functionalized ultra–small (n, 0) boron nitride nanotubes (n= 3–6): Computational studies. Superlat. Microstruct. 57 (2013) 44–50.
11
M. Mirzaei; Effects of carbon nanotubes onproperties of the fluorouracil anticancer drug: DFT studies of a CNT–fluorouracil compound. Int. J. Nano Dimens. 3 (2013) 175–179.
12
M. Mirzaei, R.S. Ahangari; Formations of CNTmodified 5–(halogen) uracil hybrids: DFTstudies. Superlat. Microstruct. 65 (2014) 375–379
13
E. Naderi, M. Mirzaei, L. Saghaie, G. Khodarahmi, O. Gulseren; Relaxations of methylpyridinonetautomers at the C60surfaces: DFT studies. Int. J. Nano Dimens. 8(2017) 124–131.
14
M. Mirzaei, N.L Hadipour; A computational NQR study on the hydrogen‐bonded lattice of cytosine‐5‐acetic acid. J. Comput. Chem. 29(2008) 832–838. 16. O.M. Ozkendir, M. Mirzaei; Alkali metal chelation by 3–hydroxy–4–pyridinone. Adv. J. Chem. B 1 (2019) 10–16.
15
K.E. Hayes, P. Batsomboon, W.C. Chen, B.D. Johnson, A. Becker, S. Eschrich, Y. Yang, A.R. Robart, G.B. Dudley, W.J. Geldenhuys, L.A. Hazlehurst; Inhibition of the FAD containing ER oxidoreductin 1 (Ero1) protein by EN–460as a strategy for treatment of multiplemyeloma. Bioorg. Med. Chem. 27 (2019) 1479–1488.
16
P.A. Ghamsari, M. Samadizadeh, M. Mirzaei; Cytidine derivatives as inhibitors of methyltransferase enzyme. Eurasian Chem. Commun. 1 (2019) 310–317.
17
L. Chiuccariello, R.G. Cooke, L. Miler, R.D. Levitan, G.B. Baker, S.J. Kish, N.J. Kolla, P.M. Rusjan, S. Houle, A.A. Wilson, J.H. Meyer; Monoamine oxidase–A occupancy by moclobemide and phenelzine: implications for the development of monoamine oxidase inhibitors. Int. J. Neuropsychopharmacol. 19 (2016) 1–9.
18
H. Nazemi, M. Mirzaei, E. Jafari; Antidepressant activity of curcumin by monoamine oxidase–A inhibition. Adv. J. Chem. B 1 (2019) 3–9.
19
H.E. Pence, A. Williams; ChemSpider: anonline chemical information resource, 2010.
20
P.W. Rose, A. Prlić, A. Altunkaya, C. Bi, A.R. Bradley, C.H. Christie, et al.; The RCSB proteindata bank: integrative view of protein, geneand 3D structural information. Nucleic Acids Res. 45 (2017) D271–D281.
21
G.M. Morris, R. Huey, W. Lindstrom, M.F. Sanner, R.K. Belew, D.S. Goodsell, A.J. Olson; Autodock4 and AutoDockTools4: automateddocking with selective receptor flexiblity. J. Computat. Chem. 16 (2009) 2785–2791.
22
Z.S. Alidoosti, M. Mirzaei; Comparativeexamination of moclobemide, tranylcypromine, phenelzine andisocarboxazid for monoamine oxidase–Ainhibition. Adv. J. Chem. B 1 (2019) 23–28.
23
ORIGINAL_ARTICLE
Comparative Examination of Moclobemide, Tranylcypromine, Phenelzine and Isocarboxazid for Monoamine Oxidase–A Inhibition
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.
https://www.ajchem-b.com/article_99482_7fa0156414ac699d4750a3b7f1e424b4.pdf
2019-12-01
23
28
10.33945/SAMI/AJCB.2019.1.5
Moclobemide
Tranylcypromine
Phenelzine
Isocarboxazid
Monoamine oxidase
Inhibition
Zahra
Alidoosti
alidoosti.za@gmail.com
1
Isfahan Pharmacy Students' Research Committee, School of Pharmacy and Pharmaceutical Sciences, Isfahan University of Medical Sciences, Isfahan, Iran
AUTHOR
Mahmoud
Mirzaei
mirzaeimch@gmail.com
2
Biosensor Research Center, School of Advanced Technologies in Medicine, Isfahan University of Medical Sciences, Isfahan, Iran
LEAD_AUTHOR
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.
1
M.B. Youdim; Monoamine oxidase inhibitors, and iron chelators in depressive illness and neurodegenerative diseases. J. Neural Transmis. 125 (2018) 1719-1733.
2
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.
3
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.
4
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.
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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.
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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.
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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.
8
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.
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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.
10
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.
11
P.A. Ghamsari, M. Samadizadeh, M. Mirzaei; Cytidine derivatives as inhibitors of methyltransferase enzyme. Eurasian Chem. Commun. 1 (2019) 310-317.
12
H. Yousefvand, M. Mirzaei, M. Tabbakhian; Investigating chitosan–curcumin nanorings for containing fluorouracil. Turk. Comput. Theor. Chem. 1 (2017) 6-12.
13
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.
14
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.
15
M. Mirzaei; Uracil-functionalized ultra-small (n, 0) boron nitride nanotubes (n= 3–6): Computational studies. Superlat. Microstruct. 57 (2013) 44-50.
16
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.
17
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.
18
M. Mirzaei; Formation of a peptide assisted bi-graphene and its properties: DFT studies. Superlat. Microstruct. 54 (2013) 47-53.
19
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.
20
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.
21
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.
22
O.M. Ozkendir, M. Mirzaei; Alkali metal chelation by 3–hydroxy–4–pyridinone. Adv. J. Chem. B 1 (2019) in press.
23
A.N. Esfahani, M. Mirzaei, Flavonoid derivatives for monoamine oxidase–A inhibition. Adv. J. Chem. B 1 (2019) in press.
24
R. Baniasadi, K. Harismah, M. Sadeghi, M. Mirzaei; Adsorption of vitamin C on a fullerene surface: DFT studies. J. Nanoanalys. 4 (2017) 1-7.
25
H.E. Pence, A. Williams; ChemSpider: an online chemical information resource. J. Chem. Educ. 87 (2010) 1123-1124
26
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.
27
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.
28
H. Nazemi, M. Mirzaei, E. Jafari; Curcumin antidepressant activity by monoamine oxidase–A inhibition. J. Adv. Chem. B 1 (2019) in press.
29
ORIGINAL_ARTICLE
Adsorptions of Diatomic Gaseous Molecules (H2, N2 and CO) on the Surface of Li+@C16B8P8 Fullerene-Like Nanostructure: Computational Studies
Density functional theory (DFT) calculations have been performed to investigate the adsorption of hydrogen (H2), nitrogen (N2) and carbon monoxide (CO) diatomic gaseous molecules at the surface of Li+ contained C16B8P8 fullerene-like nanostructure (Li+@C16B8P8). The evaluated results from the optimized structures indicated that the adsorption processes could be taken placed for the interacting gas and fullerene systems. Moreover, the electronic properties indicated that the electrical conductivities of Nano Clusters systems are changed after the adsorption processes, in which it could be a signal for detection or sensing of the existence of the gas in the environment. These changes lead to declining the HOMO/LUMO gap of the Fullerene-Like Nano Cage to its original value. As a finding of this work, it could be mentioned that the Li+@C16B8P8 fullerene-like nano cage could be considered as a suitable adsorbent for the CO, N2 and H2 gaseous. It means that the utilized Li+@C16B8P8 Fullerene-Like Nano Cage can detect the existence of gas in the environment.
https://www.ajchem-b.com/article_99443_28270f17d28e40254286bc399ff06e1b.pdf
2019-12-01
29
36
10.33945/SAMI/AJCB.2019.1.6
Density functional theory
Adsorption
Fullerene
Sensor
Diatomic gas
Shaghayegh
Ariaei
shaghayeghariaei9595@gmail.com
1
Department of Chemical Engineering, Science and Research Branch, Islamic Azad University, Tehran, Iran.
LEAD_AUTHOR
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[4] B. Schreiner, H J. Reinhardt, Use of industrial gases in petrochemistry, Hydrocarbon Processing. 87(12)(2008). [5] S. S. Mao, S. Shen, L. Guo, Nanomaterials for renewable hydrogen production, storage and utilization , Progress in Natural Science: Materials International. 22 (6) (2012)522–534. [6] M. U. Niemann, S. Srinivasan, A. R. Phani, A. Kumar, D.Y. Goswami, E K. Stefanakos, Nanomaterials for Hydrogen Storage Applications: A Review, Journal of Nanomaterials.2008 (2008) Article ID 950967, 9 pages. [7] T. H. Tran and V. T. Nguyen, Copper Oxide Nanomaterials Prepared by Solution Methods, Some Properties, and Potential Applications: A Brief Review, International Scholarly Research Notices.2014 (2014), 14 pages. [8] C. L. Quéré, M. R. Raupach, J. G. Canadell, G. Marland et al, Trends in the sources and sinks of carbon dioxide, Nature Geoscience. 2(2009) 831 – 836. [9] S. Santucci, S. Picozzi, F. Di Gregorio, L. Lozzi, C. Cantalini, L. Valentini, J.M.Kenny, B. Delley, NO and CO gas adsorption on carbon nanotubes: Experiment and theory, J. Chem. Phys. 20 (119) (2003) 10904-10910.
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[10] T.C. Dinadayalane, J. Leszczynski, Remarkable diversity of carbon–carbon bonds: structures and properties of fullerenes, carbon nanotubes, and grapheme, StructChem. 6(21) (2010)1155–1169. [11] J.H. Guo, H. Zhang, The effect of electric field on hydrogen storage for B/C/N sheets, Struct Chem. 22 (2011)1039–1045. [12] T.C. Dinadayalane, A. Kaczmarek, J. Lukaszewicz, J. Leszczynski, Chemisorption of Hydrogen Atoms on the Sidewalls of Armchair Single-Walled Carbon Nanotubes, J.Phys.ChemC. 20(111) (2007) 7376–7383. [13] A. Kaczmarek, T.C. Dinadayalane, J. Lukaszewicz, J. Leszczynski, Effect of tube length on the chemisorptions of one and two hydrogen atoms on the sidewalls of (3,3) and (4,4) single-walled carbon nanotubes: A theoretical study, Int. J. Quantum Chem.12(107) (2007) 2211–2219. [14] T.C. Dinadayalane, J. Leszczynski, Stone–Wales defects with two different orientations in (5, 5) single-walled carbon nanotubes: A theoretical study, Chem.Phys.Lett. 434 (2007) 86–91.
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[15] T.C. Dinadayalene, J.S. Murray, M.C. Concha, P. Politzer, J. Leszczynski, Reactivities of sites on (5,5) Single-walled carbon nanotubes with and without a stone-wales defect, J.Chem.Theor .Comp. 6 (2010) 1351–1357.
4
[16] F.Fallahpour, M. Nouraliei, S.S. Gorgani, Theoretical evaluation of a double–functional heterogeneous nano–sensor, Appl. Surf. Sci. 366 (2016) 545–551.
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[17] P. A. Ghamsari, M. Nouraliei, S.S. Gorgani, DFT simulation towards evaluation the molecular structure and properties of the heterogeneous C16Mg8O8 nano–cage as selective nano–sensor for H2 and N2 gases, Journal of Molecular Graphics and Modelling. 70 (2016) 163–169.
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[18] S.S. Gorgani, M. Nouraliei, S. SoleimaniGorgani, Heterogeneous C16Zn8O8 nanocluster as a selective CO/NO nanosensor: computational investigation, Int. J. Environ. Sci. Technol. 13 (2016) 1573–1580.
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[20] H. Omidvar, S. Goodarzi, A. Seif, A.R. Azadmehr, Influence of anodization parameters on the morphology of TiO2nanotube arrays, Super.lattice.Microst. 50 (2011) 26–39.
9
[21] S.K. Jain, P. Srivastava, Structural stability of nitrogen-doped ultrathin single-walled boron nanotubes: an ab initio study, Comp. Mater. Sci. 50 (2011) 3038–3042. [22] D.C. Pestana, P.P. Power, Nature of the boron-phosphorus bond in monomeric phosphinoboranes and related compounds, J. Am. Chem. Soc. 113 (22) 8426–8437. [23] V. Ferreira, H.W. Leite Alves, Boron phosphide as the buffer-layer for the epitaxial III-nitride growth: A theoretical study, J. Crys. Grow. 310(17) (2008) 3973–3978.
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[24] H. Kawabata , H. Tachikawa, DFT Study on the Interaction of the Smallest Fullerene C20 with Lithium Ions and Atoms ,Journal of carbon research. 3(2) (2017) 15.
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[25]E. Cuestas , P. Serra, Localization of the valence electron of endohedrally confined hydrogen, lithium and sodium in fullerene cages, Int. J. Mod. Phys. B. 30(1650055) (2016)15 pages. [26] C.H. Suresh, T. L. Lincy, N. Mohan, R. Rakhi, Aromatization Energy and Strain Energy of Buckminsterfullerene from Homodesmotic Reactions, J. Phys. Chem. A 119, 25(2015) 6683-6688 [27] M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.E. Elbert, M.S. Gordon, J.H. Jensen, S. Koseki, N. Matsunaga, K. Nguyen, S. Su, T, Windus, M. Dupuis, J. Montgomery Jr, General atomic and molecular electronic structure system, J. Comp. Chem. 14(1993)1347-1363.
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14
ORIGINAL_ARTICLE
Electronic Structure Study of the LiBC3 Borocarbide Graphene Material
The electronic structure properties of the LiBC3 alloy material, which attracts great interest in both lithium-ion batteries and a possibility to use in medical applications, have been studied by means of the theoretical approach with the commercial code FEFF 8.20 in absorption spectroscopy technique. The analysis results revealed that due to the quantum selection rules no strong coupling between neighboring atoms built in the crystal. Moreover, the lithium atoms were determined to weakly bonded to the BC3 system and treated as an isolated ion with easily breakable bonded in a weak excitation process. Due to its rich Li-ion content, the material can be a strong candidate for the lithium-ion battery energy storage devices with possibly powerful intercalation properties. Also, the existence of both boron and carbon in the crystal structure with weakly bonded Li+ ions provides the material a medical potential in drug designs or medical applications that are related to chemical applications.
https://www.ajchem-b.com/article_99476_09d54ef6181fd41962efaa5fc375dcdd.pdf
2019-12-01
37
41
10.33945/SAMI/AJCB.2019.1.7
Borocarbide
Drug design
Absorption
Li-ion battery
O. Murat
Ozkendir
ozkendir@gmail.com
1
Department of Energy Systems Engineering, Faculty of Technology, Tarsus University, Tarsus, Turkey
LEAD_AUTHOR
Selen
Gunaydin
gunaydnselen@gmail.com
2
Department of Energy Systems Engineering, Faculty of Technology, Tarsus University, Tarsus, Turkey
AUTHOR
Mahmoud
Mirzaei
3
Biosensor Research Center, School of Advanced Technologies in Medicine, Isfahan University of Medical Sciences, Isfahan, Iran
AUTHOR
[1] V. Milashius, V. Pavlyuk, K. Kluziak, G. Dmytriv and H. Ehrenberg; LiBC3: a new borocarbide based on graphene and heterographene networks. Acta Cryst C Structural Chemistry 73 (2017) 984-989
1
[2] D.Souptel, Z. Hossain, G. Behr, W. Loeser, C. Geibel; Synthesis and physical properties of LiBC intermetallics. Solid State Commun. 125 (2003) 17–21.
2
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[4] K. Momma and F. Izumi; VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data. J. Appl. Crystallogr. 44 (2011) 1272-1276.
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[5] A.L. Ankudinov, B. Ravel, J.J. Rehr, S.D. Conradson; Phys. Rev. B 56 (1997) p. R1712
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[6] B. Ravel; ATOMS: crystallography for the X-ray absorption spectroscopist. J. Synchrotron Rad. 8 (2001) 314-316.
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[7] D. Wang , L. Zuin; Li K-edge X-ray absorption near edge structure spectra for a library of lithium compounds applied in lithium batteries. Journal of Power Sources 337 (2017) 100-109
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