Three-dimensional holographic vector of atomic interaction field for quantitative structure-retention relationship of purine bases

Chinese Science Bulletin

Volumn 51, Issue 13, 2006, Pages 1557-1562

  Tong, Jianbo ^a   Zhou, Peng ^b,c   Zhang, Shengwan ^a   Zhou, Yuan ^b,c   Mei, Hu ^b,c   Zeng, Hui ^b,c   Li, Meiping ^a   Li, Zhiliang ^b,c  

^a SHANXI UNIVERSITY   (China)

^b CHONGQING UNIVERSITY   (China)

^c BEIJING UNIVERSITY OF POSTS AND TELECOMMUNICATIONS   (China)

Author keywords

Purine bases; Quantitative structure retention relationship (QSRR); Three dimensional holographic vector of atomic interaction field (3D HoVAIF)

Indexed keywords

EID: 33748921611     PISSN: 10016538     EISSN: 18619541     Source Type: Journal    
DOI: 10.1007/s11434-006-1557-7     Document Type: Article

References (29)

1. Kaliszan R. Quantitative Structure-Chromatographic Retention Relationships. New York: Wiley, 1987
2. Kaliszan R. Structure and Retention in Chromatography. A Chemometric Approach. Amsterdam: Harwood, 1997
3. Mehdi A A, Piotr H, Roman K, et al. Mechanism of separation on cholesterol-silica stationary phase for high-performance liquid chromatography as revealed by analysis of quantitative structure-retention relationships. J Pharmaceut Biomed Anal, 1998, 18: 721-728
4. Suzuki T, Timafei S, Iuoras B E, et al. Quantitative structure- enantioselective retention relationships for Chromatographic separation of arylalkylcarbinols on pirkle type chiral stationary phases. J Chromatogr A, 2001, 922: 13-23
5. Kang J J, Cao C Z, Li Z. On quantitative structure-retention relationship (QSRR) studies for predicting the gas chromatography retention indices of polycyclic hydrocarbons (PAHs): quasi-length of carbon chain and pseudo-conjugated surface. J Chromatogr A, 1998, 799: 361-367
6. Berenice D S J, Renata D D M C A, Rosendo A Y, et al. Prediction of the Chromatographic retention of saturated alcohols on stationary phases of different polarity applying the novel semi-empirical topological index. Anal Chim Acta, 2003, 477: 29-39
7. Needham M D, Jurs P C. Quantitative structure-retention relationship studies of polychlorinated dibenzodioxins on gas Chromatographic stationary phases of varying polarity. Anal Chim Acta, 1992, 258: 183-198
8. Deng H, Huang P, Hu Y Y, et al. A novel molecular distance edge vector as applied to chemical modeling of quantitative structure-retention relationships: Various gas chromatographic retention behaviors of polychlorinated dibenzofurans on different polarity-varying stationary phases. Chin Sci Bull, 2005, 50(16): 1683-687
9. Liang X, Wang W, Wu W, et al. Quantitative relationship between chromatographic retentions and molecular structures of polychlorinated dibenzo-p-dioxins (PCDDs). Chemosphere, 2000, 41(6): 923-929
10. Liang X, Wang W, Wu W, et al. Prediction of the retentions of polybrominated dibenzo-p-dioxins (PBDDs) by using the retentions of polychlorinated dibenzo-p-dioxins (PCDDs). Chemosphere, 2000, 41(6): 917-921
11. Gramatica P, Navas N, Todeschini R. 3D-modelling and prediction by WHIM descriptors. Part 9. Chromatographic relative retention time and physico-chemical properties of polychlorinated biphenyls (PCBs). Chemom Intell Lab Syst, 1998, 40: 53-63
12. Todeschini R, Lasagni M, Marengo E. New molecular descriptors for 2D and 3D structures. Theory J Chemom, 1994, 8: 263-272
13. Todeschini R, Gramatice P, Provenzani R. Weighted holistic invariant molecular descriptors. Part 2. Theory development and applications on modeling physicochemical properties of polycyclic aromatic hydrocarbons. Chemom Intell Lab Syst, 1995, 27: 221 -229
14. Bravi G, Gancia E, Mascagni P, et al. MS-WHIM, new 3D theoretical descriptors derived from molecular surface properties: A comparative 3D QSAR study in a series of steroids. J Comput-Aided Mol Des, 1997, 11: 79-92
15. Luo H B, Cheng Y K. Quantitative structure-retention relationship of nucleic-acid bases revisited. CoMFA on purine RPLC retention. QSAR & Combinatorial Science, 2005, 24(8): 968-975
16. Cramer R D, Patterson D E, Bunce J D. Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins. J Am Chem Soc, 1988, 110: 5959-5967
17. Liu S S, Cao C Z, Li Z. Approach to estimation and prediction for normal boiling point (NBP) of alkanes based on a novel molecular distance edge (MDE) vector. J Chem Inf Comput Sci, 1998, 38: 387-394
18. Liu S S, Cai S X, Li Z, et al. Molecular electronegative distance vector (MEDV) relating to 15 properties of alkanes. J Chem Inf Comput Sci, 2000, 40: 1337-1348
19. Liu S S, Cai S X, Li Z, et al. A novel MHDV descriptor for dipeptide QSAR studies. J Chin Chem Soc, 2001, 48: 253-260
20. Levitt M. Protein folding by restrained energy minimization and molecular dynamics. J Mol Biol, 1983, 170: 723-764
21. Levitt M, Perutz M F. Aromatic rings act as hydrogen bond acceptors. J Mol Biol, 1988, 201: 751-754
22. Hahn M. Receptor surface models. 1. Definition and construction. J Med Chem, 1995, 38(12): 2080-2090
23. Kellogg G E, Semus S F, Abraham D J. HINT - a new method of empirical hydrophobic field calculation for CoMFA. J Comput-Aided Mol Des, 1991, 5: 545-552
24. Wireko F C, Kellogg G E, Abraham D J. Allosteric modifiers of hemoglobin. 2. Crystallographically determined binding sites and hydrophobic binding/interaction analysis of novel hemoglobin oxygen effectors. J Med Chem, 1991, 34: 758-767
25. Kellogg G E, Joshi G S, Abraham D J. New tools for modeling and understanding hydrophobicity and hydrophobic interactions. Med Chem Res, 1992, 1: 444-453
26. Kellogg G E, Abraham D J. KEY, LOCK, and LOCKSMITH. Complementary hydrophobicity map predictions of drug structure from a known receptor/receptor structure from known drugs. J Mol Graph, 1992, 10: 212-217
27. Nayak V R, Kellogg G E. Cyclodextrin-barbiturate inclusion complexes: a CoMFA/HINT 3D QSAR study. Med Chem Res, 1994, 3: 491-502
28. Hasel W, Hendrikson T F, Still W C. A rapid approximation to the solvent accessible surface areas of atoms. Tetrahed Comp Method, 1988, 1: 103-116
29. Pei J F, Wang Q, Zhou J J. Estimating protein-ligand binding free energy: Atomic solvation parameters for partition coefficient and solvation free energy calculation. Proteins: Struct Funct Genet, 2004, 57: 651-664