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Pregled bibliografske jedinice broj: 1053005

Computational modeling of histamine metabolism in humans


Maršavelski, Aleksandra; Vianello, Robert; Mavri, Janez; Kamerlin, Shina Caroline Lynn
Computational modeling of histamine metabolism in humans // Book of Abstract Understanding Movement and Mechanism in Molecular Machines / Maltar Strmečki, Nadica ; Štajner, Lara ; Maršavelski, Aleksandra (ur.).
Zagreb, 2018. str. 11-11 (poster, podatak o recenziji nije dostupan, sažetak, znanstveni)


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Naslov
Computational modeling of histamine metabolism in humans

Autori
Maršavelski, Aleksandra ; Vianello, Robert ; Mavri, Janez ; Kamerlin, Shina Caroline Lynn

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, sažetak, znanstveni

Izvornik
Book of Abstract Understanding Movement and Mechanism in Molecular Machines / Maltar Strmečki, Nadica ; Štajner, Lara ; Maršavelski, Aleksandra - Zagreb, 2018, 11-11

Skup
4th International Scientific Meeting ; 5th Meeting of COST Action CM1306 Understanding Movement and Mechanism in Molecular Machines

Mjesto i datum
Zagreb, Hrvatska, 21.-24.03.2018

Vrsta sudjelovanja
Poster

Vrsta recenzije
Podatak o recenziji nije dostupan

Ključne riječi
Histamine ; MAO B ; DAO ; EVB simulations

Sažetak
Histamine is a mediator of many different important processes such as contraction of smooth muscle tissues and gastric acid secretion. It is also engaged in neurotransmission and immunomodulation. Because of its important roles, insufficient histamine degradation may cause adverse effects. There are two pathways of histamine degradation, diamine oxidase (DAO) catalyze direct oxidative deamination of histamine to imidazole acetaldehyde.[1, 2] In the other, histamine N-methyltransferase catalyzes the transfer of a methyl group to the secondary amino group of the imidazole ring forming N-methylhistamine. This compound is further metabolized by monoamine oxidase B (MAO B) forming N-methyl-imidazole acetaldehyde. In this work, we combined molecular dynamics simulations, [3] quantum mechanical cluster calculations[3] and EVB simulations to elucidate the catalytic mechanism of MAO B and DAO catalyzed oxidative deamination of N-methylhistamine and histamine. Our results suggest that the in vivo degradation of histamine to yield an imine always occurs via the same catalytic mechanism, namely direct hydride transfer from histamine and N-methylhistamine to the corresponding cofactor (TPQ or FAD, respectively), regardless of the histamine catabolic pathway. [1] T. Bieganski, J. Kusche, K. D. Feussner, R. Hesterberg, H. Richter, W. Lorenz, Arch. Immunol. Ther. Exp. 28, (1980) 901. [2] T. Bieganski, J. Kusche, K. D. Feussner, R. Hesterberg, H. Richter, W. Lorenz, Agents Actions, 10, (1980) 108. [3] A. Marsavelski, R. Vianello, Chem-Eur J. 23, (2017) 2915.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Ustanove:
Institut "Ruđer Bošković", Zagreb,
Prirodoslovno-matematički fakultet, Zagreb

Citiraj ovu publikaciju

Maršavelski, Aleksandra; Vianello, Robert; Mavri, Janez; Kamerlin, Shina Caroline Lynn
Computational modeling of histamine metabolism in humans // Book of Abstract Understanding Movement and Mechanism in Molecular Machines / Maltar Strmečki, Nadica ; Štajner, Lara ; Maršavelski, Aleksandra (ur.).
Zagreb, 2018. str. 11-11 (poster, podatak o recenziji nije dostupan, sažetak, znanstveni)
Maršavelski, A., Vianello, R., Mavri, J. & Kamerlin, S. (2018) Computational modeling of histamine metabolism in humans. U: Maltar Strmečki, N., Štajner, L. & Maršavelski, A. (ur.)Book of Abstract Understanding Movement and Mechanism in Molecular Machines.
@article{article, year = {2018}, pages = {11-11}, keywords = {Histamine, MAO B, DAO, EVB simulations}, title = {Computational modeling of histamine metabolism in humans}, keyword = {Histamine, MAO B, DAO, EVB simulations}, publisherplace = {Zagreb, Hrvatska} }
@article{article, year = {2018}, pages = {11-11}, keywords = {Histamine, MAO B, DAO, EVB simulations}, title = {Computational modeling of histamine metabolism in humans}, keyword = {Histamine, MAO B, DAO, EVB simulations}, publisherplace = {Zagreb, Hrvatska} }




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