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A Cu2+ probe over nizatidine and ranitidine, or in Silico vs. experimentally obtained complexatlon of drugs

Authorized Users Only
2007
Authors
Drakulić, Branko
Sovilj, Sofija P.
Article (Published version)
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Abstract
In silico model of title drugs mode of interaction with Cu2+ ion was proposed. A hundred conformations of each drug are used in this study. Examination of drugs interactions with Cu2+ ion were conducted using GRID package. The Cu2+ probe was used. The two favorable regions of interactions were detected: a) the nitro group and terminal imino nitrogen in a γ position from it, as proposed from the experimental data, b) the region of heterocyclic ring (tiazoline and furan from Nizatidine and Ranitidine, respectively) as the most favorable one. Therefore, the present study identifies the second region of the molecule that is able to strongly interact with the Cu2+ ion, The position and energies of obtained molecular interaction fields (MIF) are discussed. The results support the fact that the properties, which express recognition forces of the molecules, are strongly dependent on 3D geometry.
Keywords:
Cu2+probe / Drugs complexation / Molecular interaction fields / Nizatidine / Ranitidine / Kompleksacija lekova / Polja molekularne interakcije / Nizatidine / Ranitidin
Source:
Materials Science Forum, 2007, 555, 435-439
Publisher:
  • Switzerland : Trans Tech Publications LTD
Projects:
  • Sinteze, fizičke, strukturne i biološke karakteristike novih kompleksnih jedenjenja (RS-142028)
  • Synthesis, characterization and activity of organic and coordination composition and their application in (bio) nanotechnology (RS-142010)

DOI: 10.4028/0-87849-441-3.435

ISSN: 0255-5476; 978-087849441-5; 0878494413

WoS: 000249653700070

Scopus: 2-s2.0-38349047881
[ Google Scholar ]
URI
https://cer.ihtm.bg.ac.rs/handle/123456789/4308
Collections
  • Radovi istraživača / Researchers' publications
Institution
IHTM
TY  - JOUR
AU  - Drakulić, Branko
AU  - Sovilj, Sofija P.
PY  - 2007
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/4308
AB  - In silico model of title drugs mode of interaction with Cu2+ ion was proposed. A hundred conformations of each drug are used in this study. Examination of drugs interactions with Cu2+ ion were conducted using GRID package. The Cu2+ probe was used. The two favorable regions of interactions were detected: a) the nitro group and terminal imino nitrogen in a γ position from it, as proposed from the experimental data, b) the region of heterocyclic ring (tiazoline and furan from Nizatidine and Ranitidine, respectively) as the most favorable one. Therefore, the present study identifies the second region of the molecule that is able to strongly interact with the Cu2+ ion, The position and energies of obtained molecular interaction fields (MIF) are discussed. The results support the fact that the properties, which express recognition forces of the molecules, are strongly dependent on 3D geometry.
PB  - Switzerland : Trans Tech Publications LTD
T2  - Materials Science Forum
T1  - A Cu2+ probe over nizatidine and ranitidine, or in Silico vs. experimentally obtained complexatlon of drugs
VL  - 555
SP  - 435
EP  - 439
DO  - 10.4028/0-87849-441-3.435
ER  - 
@article{
author = "Drakulić, Branko and Sovilj, Sofija P.",
year = "2007",
url = "https://cer.ihtm.bg.ac.rs/handle/123456789/4308",
abstract = "In silico model of title drugs mode of interaction with Cu2+ ion was proposed. A hundred conformations of each drug are used in this study. Examination of drugs interactions with Cu2+ ion were conducted using GRID package. The Cu2+ probe was used. The two favorable regions of interactions were detected: a) the nitro group and terminal imino nitrogen in a γ position from it, as proposed from the experimental data, b) the region of heterocyclic ring (tiazoline and furan from Nizatidine and Ranitidine, respectively) as the most favorable one. Therefore, the present study identifies the second region of the molecule that is able to strongly interact with the Cu2+ ion, The position and energies of obtained molecular interaction fields (MIF) are discussed. The results support the fact that the properties, which express recognition forces of the molecules, are strongly dependent on 3D geometry.",
publisher = "Switzerland : Trans Tech Publications LTD",
journal = "Materials Science Forum",
title = "A Cu2+ probe over nizatidine and ranitidine, or in Silico vs. experimentally obtained complexatlon of drugs",
volume = "555",
pages = "435-439",
doi = "10.4028/0-87849-441-3.435"
}
Drakulić B, Sovilj SP. A Cu2+ probe over nizatidine and ranitidine, or in Silico vs. experimentally obtained complexatlon of drugs. Materials Science Forum. 2007;555:435-439
Drakulić, B.,& Sovilj, S. P. (2007). A Cu2+ probe over nizatidine and ranitidine, or in Silico vs. experimentally obtained complexatlon of drugs.
Materials Science ForumSwitzerland : Trans Tech Publications LTD., 555, 435-439.
https://doi.org/10.4028/0-87849-441-3.435
Drakulić Branko, Sovilj Sofija P., "A Cu2+ probe over nizatidine and ranitidine, or in Silico vs. experimentally obtained complexatlon of drugs" 555 (2007):435-439,
https://doi.org/10.4028/0-87849-441-3.435 .

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