A Cu2+ probe over nizatidine and ranitidine, or in Silico vs. experimentally obtained complexatlon of drugs
Само за регистроване кориснике
2007
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
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.
Кључне речи:
Cu2+probe / Drugs complexation / Molecular interaction fields / Nizatidine / Ranitidine / Kompleksacija lekova / Polja molekularne interakcije / Nizatidine / RanitidinИзвор:
Materials Science Forum, 2007, 555, 435-439Издавач:
- Switzerland : Trans Tech Publications LTD
Финансирање / пројекти:
- Синтезе, физичке, структурне и биолошке карактеристике нових комплексних једењења (RS-142028)
- Синтеза, карактеризација и активност органских и координационих једињења и њихова примена у (био)нанотехнологији (RS-142010)
DOI: 10.4028/0-87849-441-3.435
ISSN: 0255-5476; 978-087849441-5; 0878494413
WoS: 000249653700070
Scopus: 2-s2.0-38349047881
Институција/група
IHTMTY - 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", 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, S. P.. (2007). A Cu2+ probe over nizatidine and ranitidine, or in Silico vs. experimentally obtained complexatlon of drugs. in Materials Science Forum Switzerland : Trans Tech Publications LTD., 555, 435-439. https://doi.org/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. in Materials Science Forum. 2007;555:435-439. doi: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" in Materials Science Forum, 555 (2007):435-439, https://doi.org/10.4028/0-87849-441-3.435 . .