FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3210044184> ?p ?o ?g. }

• W3210044184 endingPage "26695" @default.
• W3210044184 startingPage "26680" @default.
• W3210044184 abstract "Several antitumor drugs base their cytotoxicity on their capacity to intercalate between base pairs of DNA. Nevertheless, it has been established that the mechanism of intercalation of drugs in DNA starts with the prior groove binding mode of interaction of the drug with DNA. Sometimes, for some kind of flat small molecules, groove binding does not produce any cytotoxic effect and the fast transition of such flat small molecules to the cytotoxic intercalation mode is desirable. This is the case of methylated phenanthroline (phen) derivatives, where, changes in the substitution in the position and number of methyl groups determine their capability as cytotoxic compounds and, therefore, it is a way for the modulation of cytotoxic effects. In this work, we studied this modulation by means of the interaction of the [Pt(en)(phen)]2+ complex and several derivatives by methylation of phen in different number and position and the d(GTCGAC)2 DNA hexamer via groove binding using PM6-DH2 and DFT-D methods. The analysis of the geometries, electronic structure and energetics of the studied systems was compared to experimental works to gain insight into the relation structure-interaction for the studied systems with cytotoxicity. The trends are explained by means of the Non-Covalent Interaction (NCI) index, the Energy Decomposition Analysis (EDA) and solvation contributions. Our results are in agreement with the experiments, in which the methylation of position 4 of phen seems to favour the interaction via groove binding thus making the transition to the intercalation cytotoxic mode difficult. Looking at the NCI results, these interactions come not only from the CH/π and CH/n interactions of the methyl group in position 4 but also from the ethylenediamine (en) ligand, whose orientation in the Pt complex was found in such a way that it produces a high number of weak interactions with DNA, especially with the sugar and phosphate backbone." @default.
• W3210044184 created "2021-11-08" @default.
• W3210044184 creator A5013656022 @default.
• W3210044184 creator A5030152645 @default.
• W3210044184 creator A5051924442 @default.
• W3210044184 creator A5066762647 @default.
• W3210044184 date "2021-01-01" @default.
• W3210044184 modified "2023-10-14" @default.
• W3210044184 title "From groove binding to intercalation: unravelling the weak interactions and other factors modulating the modes of interaction between methylated phenanthroline-based drugs and duplex DNA" @default.
• W3210044184 cites W1568111217 @default.
• W3210044184 cites W166333233 @default.
• W3210044184 cites W1807801236 @default.
• W3210044184 cites W1845478666 @default.
• W3210044184 cites W1965272410 @default.
• W3210044184 cites W1966902568 @default.
• W3210044184 cites W1967433603 @default.
• W3210044184 cites W1967549971 @default.
• W3210044184 cites W1967658204 @default.
• W3210044184 cites W1970462616 @default.
• W3210044184 cites W1971384812 @default.
• W3210044184 cites W1981745234 @default.
• W3210044184 cites W1984614201 @default.
• W3210044184 cites W1986031287 @default.
• W3210044184 cites W1987165574 @default.
• W3210044184 cites W1988685745 @default.
• W3210044184 cites W1990032603 @default.
• W3210044184 cites W1990886938 @default.
• W3210044184 cites W1998391934 @default.
• W3210044184 cites W1998669827 @default.
• W3210044184 cites W2000071167 @default.
• W3210044184 cites W2004025836 @default.
• W3210044184 cites W2005763236 @default.
• W3210044184 cites W2006117836 @default.
• W3210044184 cites W2014722830 @default.
• W3210044184 cites W2017020386 @default.
• W3210044184 cites W2017254179 @default.
• W3210044184 cites W2017713125 @default.
• W3210044184 cites W2017985925 @default.
• W3210044184 cites W2019060990 @default.
• W3210044184 cites W2023271753 @default.
• W3210044184 cites W2023817726 @default.
• W3210044184 cites W2026485889 @default.
• W3210044184 cites W2032070236 @default.
• W3210044184 cites W2035696890 @default.
• W3210044184 cites W2036352136 @default.
• W3210044184 cites W2037871249 @default.
• W3210044184 cites W2042393669 @default.
• W3210044184 cites W2042404608 @default.
• W3210044184 cites W2043995349 @default.
• W3210044184 cites W2046311282 @default.
• W3210044184 cites W2049790503 @default.
• W3210044184 cites W2051146860 @default.
• W3210044184 cites W2051441149 @default.
• W3210044184 cites W2053661408 @default.
• W3210044184 cites W2054897769 @default.
• W3210044184 cites W2054912933 @default.
• W3210044184 cites W2055563809 @default.
• W3210044184 cites W2061291218 @default.
• W3210044184 cites W2067576221 @default.
• W3210044184 cites W2067923101 @default.
• W3210044184 cites W2068198382 @default.
• W3210044184 cites W2068617439 @default.
• W3210044184 cites W2069041053 @default.
• W3210044184 cites W2069873933 @default.
• W3210044184 cites W2070571430 @default.
• W3210044184 cites W2075504318 @default.
• W3210044184 cites W2077427344 @default.
• W3210044184 cites W2079138232 @default.
• W3210044184 cites W2079284819 @default.
• W3210044184 cites W2082488092 @default.
• W3210044184 cites W2088355980 @default.
• W3210044184 cites W2089505958 @default.
• W3210044184 cites W2092157292 @default.
• W3210044184 cites W2101668373 @default.
• W3210044184 cites W2104919283 @default.
• W3210044184 cites W2105668062 @default.
• W3210044184 cites W2113701650 @default.
• W3210044184 cites W2125067935 @default.
• W3210044184 cites W2126544114 @default.
• W3210044184 cites W2136028383 @default.
• W3210044184 cites W2143981217 @default.
• W3210044184 cites W2145065557 @default.
• W3210044184 cites W2150345533 @default.
• W3210044184 cites W2151019908 @default.
• W3210044184 cites W2153331646 @default.
• W3210044184 cites W2158421891 @default.
• W3210044184 cites W2158955044 @default.
• W3210044184 cites W2169210247 @default.
• W3210044184 cites W2169678694 @default.
• W3210044184 cites W2337403656 @default.
• W3210044184 cites W2400489255 @default.
• W3210044184 cites W2422080170 @default.
• W3210044184 cites W2481113626 @default.
• W3210044184 cites W2517293705 @default.
• W3210044184 cites W2621857712 @default.
• W3210044184 cites W281629811 @default.
• W3210044184 cites W2949574125 @default.
• W3210044184 cites W2966987305 @default.

• next