Ab Initio Calculations of the Interaction Energies of Imidazole Analogues Anti-Cancer Drug with DNA Base Pairs

2015 ◽  
Vol 7 (2) ◽  
pp. 140-144
Author(s):  
Namita Misra ◽  
Vijay Kumar
1996 ◽  
Vol 204 (2-3) ◽  
pp. 365-372 ◽  
Author(s):  
Jiří Šponer ◽  
Pavel Hobza

1988 ◽  
Vol 53 (9) ◽  
pp. 1943-1945
Author(s):  
Pavel Hobza ◽  
Camille Sandorfy

The interaction of the 6-O methylguanine cation with cytosine and thymine was studied using the ab initio SCF method in combination with a London type expression for dispersion energy. The structure of the complex formed with cytosine differs from that found previously with guanine itself.


Author(s):  
Acharya Balkrishna ◽  
Vedpriya Arya ◽  
Ishwar Prakash Sharma

: Secondary metabolites have potential benefits to human being. They are used in the food, agricultural and pharmaceutical industries. The secondary metabolite of furanocoumarins from different plant sources is essential in various skin-related ailments. Biologically, these chemicals are isolated from different plants in the Apiaceae, Fabaceae, Rutaceae and Moraceae families. Ammi Majus L. is one of the most common plants in the family of Apiaceae with a large quantity of derivatives. The furanocoumarin derivatives defend the plant by fighting external enemies by systemic acquired resistance (SAR). Via suppressing or retarding microbial growth in infected parts, these derivatives, along with SAR, help to alleviate inflammation in the human body. Latest evidence of these compounds has been established in the treatment of cancer, but the mechanism that needs to be elaborated is not yet understood. Recent studies have shown that furanocoumarin derivatives bind to DNA base pairs and block DNA replication. This may be a potential pathway that helps to regulate the growth of cancerous cells. This article reflects on the pharmaceutical data of furanocoumarins and their different mechanisms in these cases.


2005 ◽  
Vol 744-747 ◽  
pp. 19-34 ◽  
Author(s):  
Yevgeniy Podolyan ◽  
Maciej J. Nowak ◽  
Leszek Lapinski ◽  
Jerzy Leszczynski

2019 ◽  
Author(s):  
Drew P. Harding ◽  
Laura J. Kingsley ◽  
Glen Spraggon ◽  
Steven Wheeler

There is currently a dearth of effective computational tools to design nucleobase-targeting small molecules and molecular mechanics force-fields for nucleobases lag behind their protein-focused counterparts. While quantum chemical methods can provide reliable interaction energies for small molecule-nucleobase interactions, these come at a steep computational cost. As a first step toward refining available tools for predicting small molecule-nucleobase interactions, we assessed the convergence of DFT-computed interaction energies with increasing binding site model size. We find that while accurate intercalator interaction energies can be derived from binding site models featuring only the flanking nucleotides for uncharged intercalators that bind parallel to the DNA base pairs, errors remain significant even when including distant nucleotides for intercalators that are charged, exhibit groove-binding tails that engage in non-covalent interactions with distant nucleotides, or that bind perpendicular to the DNA base pairs. Consequently, binding site models that include at least three adjacent nucleotides are required to consistently predict converged binding energies. The computationally inexpensive HF-3c method is shown to provide reliable interaction energies and can be routinely applied to such large models.<br>


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