Расчет квантово-химических параметров ФАВ и определение зависимости структура-активность на примере сульфаниламидов
Таблица Г.2 Рассчитанные валентные углы сульгина
|
Угол |
Ab initio (минимальный базис), 0 |
INDO, 0 |
АМ1, 0 |
Эксперимент |
|
23-13-22 |
117,425 |
109,843 |
112,842 |
117,582 |
|
23-13-12 |
120,172 |
117,345 |
116,154 |
120,547 |
|
24-14-12 |
117,522 |
116,284 |
116,731 |
117,365 |
|
14-12-11 |
118,567 |
123,237 |
115,637 |
118,359 |
|
3-8-11 |
97,213 |
94,305 |
97,6621 |
97,5 |
|
10-8-9 |
120,732 |
137,499 |
118,173 |
120,489 |
|
20-7-19 |
117,818 |
109,349 |
116,758 |
117,236 |
|
2-3-8 |
119,744 |
116,999 |
120,919 |
119,748 |
|
10-8-11 |
112,587 |
108,694 |
111,474 |
112,589 |
|
9-8-11 |
109 |
101,344 |
110,963 |
109,426 |
Рассчитанные молекулярные свойства сульгина методом АМ1
Полная энергия: -62175,125
Binding energy: -2372,508
Heat of formation: -17,7407
Electronic energy: 328239,375
Nuclear energy: 266064,25
Дипольный момент: 7,814
RMS градиент: 0,09855
Градиент X: 0,04252
Градиент Y: 0,05513
Градиент Z: 0,06976
|
25 Substructure descriptors; 2 new. |
|
38 Possible activities at Pa > 50% |
|
Pa Pi Activity: |
|
0,947 0,008 Hematotoxic |
|
0,930 0,005 Antiprotozoal (Toxoplasma) |
|
0,926 0,003 Dihydropteroate synthase inhibitor |
|
0,900 0,003 Para amino benzoic acid antagonist |
|
0,863 0,005 Pyruvate kinase inhibitor |
|
0,797 0,019 Integrin antagonist |
|
0,769 0,008 Cathepsin G inhibitor |
|
0,764 0,004 Adenylate kinase inhibitor |
|
0,759 0,007 Prostaglandin H2 antagonist |
|
0,751 0,006 Prostaglandin E1 antagonist |
|
0,751 0,018 Insulinotropin agonist |
|
0,738 0,007 Gingipain K inhibitor |
|
0,723 0,007 Antianginal |
|
0,695 0,006 6 Phosphofructokinase inhibitor |
|
0,679 0,008 Corticotropin releasing factor antagonist |
|
0,669 0,004 Gingipain R inhibitor |
|
0,692 0,046 Dopamine D4 agonist |
|
0,672 0,036 Antineoplastic (colorectal cancer) |
|
0,627 0,007 GABA aminotransferase inhibitor |
|
0,641 0,028 Thiol oxidase inhibitor |
|
0,622 0,019 Diamine N-acetyltransferase inhibitor |
|
0,617 0,018 Muscular dystrophy treatment |
|
0,623 0,026 Cyclooxygenase 1 inhibitor |
|
0,607 0,011 Channel-conductance-controlling ATPase inhibitor |
|
0,612 0,026 Insulysin inhibitor |
|
0,631 0,048 Antineoplastic (brain cancer) |
|
0,577 0,003 Sulfonylureas |
|
0,579 0,018 Legumain inhibitor |
|
0,575 0,021 Cytochrome P450 CYP2C9 inhibitor |
|
0,617 0,071 Antinephritic |
|
0,546 0,014 Gamma-glutamyltransferase inhibitor |
|
0,536 0,021 Platelet adhesion inhibitor |
|
0,520 0,007 Loop diuretic |
|
0,580 0,069 Laccase inhibitor |
|
0,514 0,018 Subtilisin inhibitor |
|
0,506 0,012 CYP2C10 substrate |
|
0,533 0,045 Antiinflammatory, intestinal |
Приложение Д
Рис. Д.1 Молекула в ab initio Рис. Д.2 Молекула в AM1
Таблица Д.1 Рассчитанные длины связей сульфадимезина
|
Связь |
Ab initio (минимальный базис), А |
INDO, А |
АМ1, А |
Эксперимент |
|
13-28 |
0,995721 |
1,06838 |
0,990704 |
0,99428 |
|
13-27 |
0,995756 |
1,06829 |
0,990582 |
0,99568 |
|
13-12 |
1,36092 |
1,39286 |
1,37716 |
1,3546 |
|
12-11 |
1,40248 |
1,40007 |
1,42207 |
1,4058 |
|
11-10 |
1,37187 |
1,38653 |
1,38142 |
1,37259 |
|
10-9 |
1,3781 |
1,37635 |
1,40498 |
1,37126 |
|
9-8 |
1,37658 |
1,37697 |
1,40326 |
1,37658 |
|
8-7 |
1,37317 |
1,3858 |
1,38353 |
1,37248 |
|
7-12 |
1,40056 |
1,40006 |
1,42035 |
1,40 |
|
9-14 |
1,7833 |
1,91971 |
1,65908 |
1,7654 |
|
14-6 |
1,58452 |
1,90898 |
1,40135 |
1,58624 |
|
14-15 |
1,57749 |
1,93554 |
1,41607 |
1,5778 |
|
14-16 |
1,69873 |
1,85885 |
1,65696 |
1,70 |
|
16-17 |
1,3929 |
1,38514 |
1,0325 |
1,3944 |
|
17-5 |
1,34898 |
1,36903 |
1,3843 |
1,3426 |
|
5-1 |
1,47709 |
1,42733 |
1,35295 |
1,47256 |
|
1-2 |
1,51535 |
1,46651 |
1,41031 |
1,51248 |
|
2-3 |
1,32317 |
1,35116 |
1,41124 |
1,326 |
|
3-4 |
1,41485 |
1,4025 |
1,35223 |
1,418 |
|
4-17 |
1,27411 |
1,32434 |
1,38645 |
1,27562 |
|
1-18 |
1,54175 |
1,47571 |
1,49513 |
1,5487 |
|
3-19 |
1,50349 |
1,45993 |
1,49541 |
1,5032 |
