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In Silico Optimization of the First DNA-Independent Mechanism-Based Inhibitor of Mammalian DNA Methyltransferase DNMT1


Nikolić, Patrik; Miletić, Vedran; Odorčić, Ivica; Svedružić, Željko
In Silico Optimization of the First DNA-Independent Mechanism-Based Inhibitor of Mammalian DNA Methyltransferase DNMT1 // Epi-Informatics: Discovery and Development of Small Molecule Epigenetic Drugs and Probes / Jose Medina-Franco (ur.).
Amsterdam, Nizozemska: Elsevier, 2016. str. 113-153 doi:10.1016/B978-0-12-802808-7.00005-8


Naslov
In Silico Optimization of the First DNA-Independent Mechanism-Based Inhibitor of Mammalian DNA Methyltransferase DNMT1

Autori
Nikolić, Patrik ; Miletić, Vedran ; Odorčić, Ivica ; Svedružić, Željko

Vrsta, podvrsta i kategorija rada
Poglavlja u knjigama, znanstveni

Knjiga
Epi-Informatics: Discovery and Development of Small Molecule Epigenetic Drugs and Probes

Urednik/ci
Jose Medina-Franco

Izdavač
Elsevier

Grad
Amsterdam, Nizozemska

Godina
2016

Raspon stranica
113-153

ISBN
978-0-12-802808-7

Ključne riječi
Cell differentiation ; CP2K ; Enzymatic mechanism ; Epigenetics ; Epigenome ; GAMESS ; Gromacs ; iPSC ; Molecular docking ; Molecular dynamics ; Pharmacophoric groups ; Quantum mechanics ; Rational-drug-design

Sažetak
Background: Inhibitors of DNA methylation can be used to control functional organization of human genome in basic research and regenerative medicine. Results: We describe a set of adenosyl-1-methyl-pyrimidin-2-one derivatives as novel mechanism-based suicide-inhibitors of mammalian DNA methyltransferase DNMT1. The inhibitors are designed to act as transition state analogs that can bind simultaneously to the cofactor binding site and the active site on DNMT1. The two binding sites and the mechanism-based suicide-inhibition are combined to provide highly potent and highly specific inhibition. The stability of presented DNMT1-inhibitor complex is described in detail using 58 modifications that affect flexibility and binding interactions at specific sites within the complex. Conclusions: Presented results can guide synthesis and optimization of some highly specific mechanism-based inhibitors of mammalian DNA methylation with specific pharmacological properties.

Izvorni jezik
Engleski

Znanstvena područja
Kemija, Biologija, Računarstvo



POVEZANOST RADA


Ustanove
Sveučilište u Rijeci - Odjel za informatiku,
Sveučilište u Rijeci - Odjel za biotehnologiju

Profili:

Avatar Url Vedran Miletić (autor)

Avatar Url Željko Svedružić (autor)

Citiraj ovu publikaciju

Nikolić, Patrik; Miletić, Vedran; Odorčić, Ivica; Svedružić, Željko
In Silico Optimization of the First DNA-Independent Mechanism-Based Inhibitor of Mammalian DNA Methyltransferase DNMT1 // Epi-Informatics: Discovery and Development of Small Molecule Epigenetic Drugs and Probes / Jose Medina-Franco (ur.).
Amsterdam, Nizozemska: Elsevier, 2016. str. 113-153 doi:10.1016/B978-0-12-802808-7.00005-8
Nikolić, P., Miletić, V., Odorčić, I. & Svedružić, Ž. (2016) In Silico Optimization of the First DNA-Independent Mechanism-Based Inhibitor of Mammalian DNA Methyltransferase DNMT1. U: Jose Medina-Franco (ur.) Epi-Informatics: Discovery and Development of Small Molecule Epigenetic Drugs and Probes. Amsterdam, Nizozemska, Elsevier, str. 113-153 doi:10.1016/B978-0-12-802808-7.00005-8.
@inbook{inbook, year = {2016}, pages = {113-153}, DOI = {10.1016/B978-0-12-802808-7.00005-8}, keywords = {Cell differentiation, CP2K, Enzymatic mechanism, Epigenetics, Epigenome, GAMESS, Gromacs, iPSC, Molecular docking, Molecular dynamics, Pharmacophoric groups, Quantum mechanics, Rational-drug-design}, doi = {10.1016/B978-0-12-802808-7.00005-8}, isbn = {978-0-12-802808-7}, title = {In Silico Optimization of the First DNA-Independent Mechanism-Based Inhibitor of Mammalian DNA Methyltransferase DNMT1}, keyword = {Cell differentiation, CP2K, Enzymatic mechanism, Epigenetics, Epigenome, GAMESS, Gromacs, iPSC, Molecular docking, Molecular dynamics, Pharmacophoric groups, Quantum mechanics, Rational-drug-design}, publisher = {Elsevier}, publisherplace = {Amsterdam, Nizozemska} }

Časopis indeksira:


  • Web of Science Core Collection (WoSCC)
    • Book Citation Index - Science (BKCI-S)
  • Scopus


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