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22대 대한민국 국회 국회정보길라잡이 국회의원검색
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1. 서론 10

2. 재료 및 방법 15

2.1. 프로그램 및 반응 표적물질의 선택 15

2.2. 계산 방법 17

2.2.1. 반응 물질의 궤도함수 에너지 계산 17

2.2.2. 1차식 그래프 및 상관분석 18

3. 결과 및 고찰 19

3.1. Schiff-base 생성 반응성 19

3.2. 금속 착 화합물 생성 반응성 26

3.3. 반응성 척도와 상관관계의 검토 33

3.4. 착 화합물에서 리간드–금속이온의 비율 37

3.5. 금속 착 화합물의 DNA 분자 보호 조건 44

4. 결론 46

참고문헌 48

ABSTRACT 54

부록 8

Appendix 1. Molecular structures of 5 L-amino acids, Valine (A1), Alanine (A2), Glycine (A3), Threonine (A4), Serine (A5). 56

Appendix 2. MO energy (ev.), negative charge (δ-N), I.P and ClogP of 20 L-amino acids(이미지참조) 57

Appendix 3-1. UV spectrum in Calculated value by the Spartan program (λmax.nm: N1; 269.7 N2; 282.3 N3; 242.8).(이미지참조) 58

Appendix 3-2. UV spectrum in Calculated value by the Spartan program (λmax.nm.: N4; 284.5 N5; 288 N6; 229.2).(이미지참조) 59

Appendix 4. FMO energy diagram on the interactions between 1,2-indanedione (N2), 1,3-indanedione (N3) and Valine (A1). 60

Appendix 5-1. UV spectrum in Calculated value by the Spartan program (λmax.nm: L1; 383.8 L2; 306.4 L3; 307.8).(이미지참조) 61

Appendix 5-2. UV spectrum in Calculated value by the Spartan program (λmax.nm: L4; 316.4 L5; 306.9 L6; 442.4).(이미지참조) 62

Appendix 6. Molecular structures of porphyrin by bond Angle. 63

Appendix 7. FMO energy diagram (F8) on the interactions between Znic chloride and 1,2-Indanedione (L2) molecule. 63

Appendix 8. Relationship (HOMO＝-3.5809δ-N-10.162, r＝-0.77) between HOMO energy and the net negative charges (δ-N) for the reaction centers in 5 amino acid (A1-A5).(이미지참조) 64

Appendix 9. FMO energy diagram on the interactions between Schiff-base (C1)-Zn complex (M :L＝1:2), hydrated Schiff-base (C5)-Zn complex (M :L＝1:1) and DNA model compound. 64

Appendix 10. FMO energy diagram on the interactions between Schiff-base (C2)-Zn complex (M :L＝1:2), hydrated Schiff-base (C5)-Zn complex (M :L＝1:1) and DNA model compound. 65

Appendix 11. FMO energy diagram on the interactions between Schiff-base (C3)-Zn complex (M :L＝1:2), hydrated Schiff-base (C5)-Zn complex (M :L＝1:1) and DNA model compound. 65

Appendix 12. FMO energy diagram on the interactions between Schiff-base (C4)-Zn complex (M :L＝1:2), hydrated Zinc ion (Zn(H2O)6) and DNA model compound.(이미지참조) 66

Appendix 13. Ethidium bromide (EtBr) as intercalator. 66

Table 1. MO energy (ev.) and negative charge of N atom in 5... 20

Table 2. MO energy (ev.) of ninhydrin derivatives (N1-N6), UV (㎚) and positive net charges... 22

Table 3. Difference (△E) of MO energy (ev.) from FMO energy... 24

Table 4. MO energy (ev.), coordination number, geometry of... 26

Table 5. MO energy (ev.), UV (nm), ClogP and negative net charges (δ-N) of Schiff-bases (L1-L6)...(이미지참조) 28

Table 6. Difference (△E) of MO energy (ev.) from FMO energy... 30

Table 7. The DNA molecule protect potential by MO energy (ev.)... 42

Fig. 1. The 3-step reaction mechanism of ninhydrin with amino... 11

Fig. 2. Molecular structures of 6 latent fingerprint developing... 14

Fig. 3. Molecular structures of six Schiff bases (Ruhemann's... 16

Fig. 4. FMO energy diagram (F4) for the Schiff-base-N4... 23

Fig. 5. FMO energy diagram (F12) on the formation of aqua... 32

Fig. 6. Compare of the net charges for the reaction centers in... 33

Fig. 7. Relationship (LUMO＝-1.6443Cδ+-1.6624, N＝6, r＝-0.48)...(이미지참조) 34

Fig. 8. Relationship (HOMO＝2.3584 δ-N-5.107, N＝5, r＝0.66 &...(이미지참조) 35

Fig. 9. The different molecular structures of octahedral... 38

Fig. 10. Decomposition process of phosphoryl group in DNA... 39

Fig. 11. FMO energy diagram on the interactions between... 43

초록보기

 The reactivity on protection potential of the DNA molecule by formated Schif-base (Ruhemann's Purple pigment) as ligand compound (L) through nucleophilic addition reaction between ninhydrin derivatives (N1-N6) and L-amino acids (A1-A5), and their metal complexes as dual fingerprint development reagents were discussed quantitatively from the computational chemistry approach. The 1,8-diazo fluoren-9-one (L4) as Schiff-bases (L) from the frontier molecular orbital (FMO) energy diagram between ninhydrin derivatives and 20 L-amino acid molecules response the highest formation. But the L6-Zn complex formation from the reaction between dipyridoimidazol-6-one (L6) and metal salt (ZnCl₂) showed the best complexation caused by resonance phenomenon. The water molecules dehydrated from the way formation of Schiff-base (L) converted into hydrated metal cation ([M(H2O)n]z+) complex that it would decompose to the DNA molecules. And the dual latent fingerprint development reagent that can protect the molecule DNA in the true sense of the word was not the aqua Schiff-base metal complex ([M(L)(H2O)2 Cl]+2) of the ratio (M :L ＝1:1) but the Schiff-base metal complex ([M(L2)]+2) of the ratio (M :L ＝1 :2 ) in the conditions under does not exist hydrated metal ions. Therefore, the complexes will expect new potential role of the dual fingerprint reagent that can protect a DNA molecule.

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