STRUCTURAL STUDIES OF AROMATIC-AMINES AND THE DNA INTERCALATING COMPOUNDS META-AMSA AND ORTHO-AMSA - COMPARISON OF MNDO, AM1, AND PM3 TO EXPERIMENTAL AND ABINITIO RESULTS

被引：37

作者：

SMITH, DA

ULMER, CW

GILBERT, MJ

机构：

[1] Department of Chemistry, The University of Toledo, Toledo, Ohio

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1992年 / 13卷 / 05期

关键词：

D O I：

10.1002/jcc.540130514

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The ability of the MNDO, AM1, and PM3 semiempirical methods to reproduce pyramidalization at the nitrogen in 15 aromatic amines has been examined and compared to experimental and other theoretical results. AM1 consistently gives the best agreement. We have therefore reexamined the DNA intercalating compounds m-AMSA and o-AMSA using AM1.

引用

页码：640 / 650

页数：11

共 56 条

[1] NUCLEIC-ACID BINDING-DRUGS .12. X-RAY CRYSTALLOGRAPHIC AND CONFORMATIONAL STUDIES ON THE ANTI-CANCER DRUG META-AMSA AND ITS MESYL DERIVATIVE
ABRAHAM, ZHL
CUTBUSH, SD
KURODA, R
NEIDLE, S
ACHESON, RM
TAYLOR, GN
[J]. JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 1985, (03): : 461 - 465
[2] MNDO CALCULATIONS AND THE NONPLANARITY OF ARYLAMINO GROUPS
ADAMS, DB
[J]. JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 1987, (02): : 247 - 248
[3] ANILINE M, 1982, ACTA CRYSTALLOGR B, V38, P640
[4] POTENTIAL ANTI-TUMOR AGENTS .35. QUANTITATIVE RELATIONSHIPS BETWEEN ANTI-TUMOR (L1210) POTENCY AND DNA-BINDING FOR 4'-(9-ACRIDINYLAMINO)METHANESULFON-M-ANISIDIDE ANALOGS
BAGULEY, BC
DENNY, WA
ATWELL, GJ
CAIN, BF
[J]. JOURNAL OF MEDICINAL CHEMISTRY, 1981, 24 (05) : 520 - 525
[5] POTENTIAL ANTI-TUMOR AGENTS .34. QUANTITATIVE RELATIONSHIPS BETWEEN DNA-BINDING AND MOLECULAR-STRUCTURE FOR 9-ANILINOACRIDINES SUBSTITUTED IN THE ANILINO RING
BAGULEY, BC
DENNY, WA
ATWELL, GJ
CAIN, BF
[J]. JOURNAL OF MEDICINAL CHEMISTRY, 1981, 24 (02) : 170 - 177
[6] APPLICATION OF FORCE-FIELD CALCULATIONS .4. A FORCE-FIELD FOR THE CALCULATION OF THE STRUCTURES AND HEATS OF FORMATION OF ALKYLBENZENES AND ITS TEST OF RELIABILITY ON HIGHLY STRAINED DIPHENYLETHANES
BECKHAUS, HD
[J]. CHEMISCHE BERICHTE-RECUEIL, 1983, 116 (01): : 86 - 96
[7] BERTINOTTI A, 1963, CR HEBD ACAD SCI, V257, P4174
[8] BOCK CW, 1985, J MOL STRUC-THEOCHEM, V122, P155
[9] VIBRATIONAL ANALYSIS OF FIRST ULTRAVIOLET BAND SYSTEM OF ANILINE
BRAND, JCD
WILLIAMS, DR
COOK, TJ
[J]. JOURNAL OF MOLECULAR SPECTROSCOPY, 1966, 20 (04) : 359 - &
[10] POTENTIAL ANTITUMOR AGENTS 16.4'-(ACRIDIN-9-YLAMINO)METHANESULFONANILIDES
CAIN, BF
ATWELL, GJ
DENNY, WA
[J]. JOURNAL OF MEDICINAL CHEMISTRY, 1975, 18 (11) : 1110 - 1117

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