Please use this identifier to cite or link to this item: http://hdl.handle.net/10603/66253
Title: Quantum molecular modeling of the DNA binding affinities of acridine4carboxamide and its analogues
Researcher: Parajuli, Raghab
Guide(s): Medhi, Chitrani
Keywords: Analogues
Antitumour
Dimethylamino
Elaboration
Initio
Molecular
Quantum
Separations
University: Gauhati University
Completed Date: 31/05/2006
Abstract: The N-(dimethylamino) alkyl-9-substituted acridine-4-carboxamides are DNA binding antitumour drugs. This class of compounds contain tricyclic aromatic chromophore that intercalates in between the sequences of DNA. The capacity of intercalation in a sequence specific manner results variation in antitumour property. The thesis contains various chapters discussing on the studies of acridine carboxamides. Details of the work carried out in this topic are thoroughly illustrated in ten chapters. N-(dimethylamino) alkyl-9-substituted acridine-4-carboxamide (N1=Ring Nitrogen, O2=Carboxamide Oxygen, N3=Distal Nitrogen, R=Substituent) Chapter 1 General introduction on the importance of rational drug design in investigating the activity of acridine-4-carboxamides has been given in this chapter. The essentials of sequence specific binding ability of drugs in designing new drugs and collection of sufficient information from drugs of known activity are highlighted. In this context it has been indicated that proper consideration of other physiochemical factors such as pKa relating to potency is must. Hence, the importance of binding ability as well as pKa compatible to physiological pH has been projected. Chapter 2 The second chapter mainly focuses on the brief methodology used in the study. In this chapter the calculation of interaction energies between drugs and sequences (supermolecule) at various levels of theories used in ab initio methods are shown. In this case the calculation of interaction energies with different basis sets within the framework of variational approach adopted in ab initio methods is discussed. The other methods, density functional theory (DFT) and many body perturbation theory (MP2) are also briefly discussed. The technique of constructing models used in the calculations is also explained. Chapter 3 In this chapter the study on stacking interaction of base pairs in DNA has been illustrated. The usefulness of DFT study and complementary of stacked structures obtained from this method with those of ab...
Pagination: 
URI: http://hdl.handle.net/10603/66253
Appears in Departments:Department of Chemistry

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06_content.pdf63.59 kBAdobe PDFView/Open
07_abstract.pdf114.02 kBAdobe PDFView/Open
08_chapter 1.pdf1.35 MBAdobe PDFView/Open
09_chapter 2.pdf840.13 kBAdobe PDFView/Open
10_chapter 3.pdf2.17 MBAdobe PDFView/Open
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12_chapter 5.pdf2.02 MBAdobe PDFView/Open
13_chapter 6.pdf774.35 kBAdobe PDFView/Open
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15_chapter 8.pdf875.71 kBAdobe PDFView/Open
16_chapter 9.pdf1.81 MBAdobe PDFView/Open
17_conclusion.pdf182.03 kBAdobe PDFView/Open
18_list of publication.pdf42.26 kBAdobe PDFView/Open
19_conversion factors.pdf4.54 MBAdobe PDFView/Open


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