Targeting the DNA minor groove with fused ring dicationic compounds: Comparison of in silico screening and a high-resolution crystal structure

2006 ◽  
Vol 16 (1) ◽  
pp. 15-19 ◽  
Author(s):  
Nancy H. Campbell ◽  
David A. Evans ◽  
Michael P.H. Lee ◽  
Gary N. Parkinson ◽  
Stephen Neidle
Keyword(s):  
Crystal Structure ◽  
High Resolution ◽  
In Silico ◽  
Minor Groove ◽  
In Silico Screening ◽  
Dna Minor Groove ◽  
Fused Ring

In silico investigation of DNA minor groove binding bibenzimidazle in the context of UVA phototherapy

2021 ◽  
Author(s):  
Raymond C Beh ◽  
Eleni Pitsillou ◽  
Julia J Liang ◽  
Andrew Hung ◽  
Tom C Karagiannis
Keyword(s):  
Cancer Therapy ◽  
In Silico ◽  
Minor Groove ◽  
Minor Groove Binding ◽  
Groove Binding ◽  
Dna Minor Groove

The versatility of DNA minor groove binding bibenzimidazoles extends to applications in cancer therapy, beyond their typical use as DNA stains. In the context of UVA phototherapy, a series of...

scholarly journals Variability in DNA minor groove width recognised by ligand binding: the crystal structure of a bis-benzimidazole compound bound to the DNA duplex d(CGCGAATTCGCG)2

1995 ◽  
Vol 23 (18) ◽  
pp. 3678-3684 ◽  
Author(s):  
Alexis A. Wood ◽  
Christine M. Nunn ◽  
Agnieszka Czarny ◽  
David W. Boykin ◽  
Stephen Neidle
Keyword(s):  
Crystal Structure ◽  
Ligand Binding ◽  
Minor Groove ◽  
Groove Width ◽  
Dna Duplex ◽  
Dna Minor Groove

Crystal structure of LacI member, PurR, bound to DNA: minor groove binding by alpha helices

Science ◽  
1994 ◽  
Vol 266 (5186) ◽  
pp. 763-770 ◽  
Author(s):  
M. Schumacher ◽  
K. Choi ◽  
H Zalkin ◽  
R. Brennan
Keyword(s):  
Crystal Structure ◽  
Minor Groove ◽  
Minor Groove Binding ◽  
Groove Binding ◽  
Alpha Helices ◽  
Dna Minor Groove

scholarly journals The crystal structure of PD1, aHaemophilussurface fibril domain

2017 ◽  
Vol 73 (2) ◽  
pp. 101-108 ◽  
Author(s):  
Jack Wright ◽  
Maren Thomsen ◽  
Robert Kolodziejczyk ◽  
Joshua Ridley ◽  
Jessica Sinclair ◽  
...  
Keyword(s):  
Crystal Structure ◽  
High Resolution ◽  
Electron Micrographs ◽  
In Silico ◽  
Structural Data ◽  
Domain Annotation ◽  
Virulent Strains ◽  
Trimeric Autotransporter Adhesin ◽  
Putative Domain

TheHaemophilussurface fibril (Hsf) is an unusually large trimeric autotransporter adhesin (TAA) expressed by the most virulent strains ofH. influenzae. Hsf is known to mediate adhesion between pathogen and host, allowing the establishment of potentially deadly diseases such as epiglottitis, meningitis and pneumonia. While recent research has suggested that this TAA might adopt a novel `hairpin-like' architecture, the characterization of Hsf has been limited toin silicomodelling and electron micrographs, with no high-resolution structural data available. Here, the crystal structure of Hsf putative domain 1 (PD1) is reported at 3.3 Å resolution. The structure corrects the previous domain annotation by revealing the presence of an unexpected N-terminal TrpRing domain. PD1 represents the first Hsf domain to be solved, and thus paves the way for further research on the `hairpin-like' hypothesis.

Quinoline-3-Carboxylic Acids “DNA Minor Groove-Binding Agent

2021 ◽  
Vol 21 ◽  
Author(s):  
Priyank Purohit ◽  
Ravi K. Mittala ◽  
Kavita Khatanac
Keyword(s):  
In Silico ◽  
Minor Groove ◽  
Quinoline Derivative ◽  
Mechanistic Study ◽  
Published Data ◽  
Hydrogen Bond Donor ◽  
Dna Minor Groove ◽  
In Silico Study ◽  
Donor Acceptor

Background: The lead compounds from the series of 2, 4-disubstituted quinoline-3-carboxylic acid derivatives were selected for the in-silico mechanistic study. The compounds were found selective and potent for the cancer cell. Moreover, the relevant ADME in-silico data also support the safety of lead. Objective- The objective of the study is to correlate the interaction of DNA and quinoline derivative, which was reported with the fluorescence microscopy images of cells in-vitro data in the recently published data. Methods: The detailed interaction study with the DNA dodecanucleotide sequenced d(CGCGAATTCGCG) shows the present lead bounds with the A/T minor groove region of a B-DNA duplex through important major and minor hydrogen-bonds. Result: The present in-silico study supports the interactions of the drug with DNA with sufficient binding interactions and energy. The present study also gives vital information related to the mechanism of drug action, which was initially declared as a DNA targeting molecule through a fluorescence based target study. Conclusion: The substitution at 2nd position (the carbonyl group) of the lead was revealed as a hydrogen bond donor/acceptor for the adenine and guanine nucleic acid-base pair. The in-silico prediction also confirmed the interaction pattern of the lead with the DNA, which will be further utilized for drug development.

High resolution STEM imaging study on high Tc superconductor YBa2CuaO7-x

1988 ◽  
Vol 46 ◽  
pp. 882-883
Author(s):  
H.-J. Ou ◽  
J. M. Cowley
Keyword(s):  
Crystal Structure ◽  
High Resolution ◽  
Grain Boundary ◽  
Strong Field ◽  
Imaging Study ◽  
Structure Defects ◽  
High Tc ◽  
High Tc Superconductor ◽  
Diffraction Patterns ◽  
Lattice Planes

Using the dedicate VG-HB5 STEM microscope, the crystal structure of high Tc superconductor of YBa2Cu3O7-x has been studied via high resolution STEM (HRSTEM) imaging and nanobeam (∽3A) diffraction patterns. Figure 1(a) and 2(a) illustrate the HRSTEM image taken at 10' times magnification along [001] direction and [100] direction, respectively. In figure 1(a), a grain boundary with strong field contrast is seen between two crystal regions A and B. The grain boundary appears to be parallel to a (110) plane, although it is not possible to determine [100] and [001] axes as it is in other regions which contain twin planes [3]. Following the horizontal lattice lines, from left to right across the grain boundary, a lattice bending of ∽4° is noticed. Three extra lattice planes, indicated by arrows, were found to terminate at the grain boundary and form dislocations. It is believed that due to different chemical composition, such structure defects occur during crystal growth. No bending is observed along the vertical lattice lines.

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