Расчет квантово-химических параметров ФАВ и определение зависимости структура-активность на примере сульфаниламидов

Рефераты >> Химия >> Расчет квантово-химических параметров ФАВ и определение зависимости структура-активность на примере сульфаниламидов

20 Substructure descriptors; 0 new.

Antibacterial

Toxic

Embryotoxic

Teratogen

Antibiotic

Dihydropteroate synthase inhibitor

66 Possible activities at Pa > 30%

Pa Pi Activity:

0,964 0,003 Antiprotozoal (Toxoplasma)

0,951 0,003 Dopamine D4 agonist

0,933 0,013 Hematotoxic

0,870 0,004 Para amino benzoic acid antagonist

0,857 0,008 Cardiovascular analeptic

0,846 0,004 Dihydropteroate synthase inhibitor

0,847 0,005 Cyclooxygenase 1 inhibitor

0,844 0,005 Thiol oxidase inhibitor

0,804 0,003 Diuretic inhibitor

0,781 0,007 Laccase inhibitor

0,776 0,004 Diuretic

0,761 0,010 Indole-3-acetaldehyde oxidase inhibitor

0,751 0,003 Antiviral (Trachoma)

0,742 0,003 Saluretic

0,726 0,007 Ophthalmic drug

0,715 0,003 Electrolyte absorption antagonist

0,726 0,016 Antiepileptic

0,720 0,019 Torsades de pointes

0,706 0,005 CDK2/cyclin A inhibitor

0,685 0,010 Indole 2,3-dioxygenase inhibitor

0,708 0,035 Arrhythogenic

0,675 0,009 2,3-Dihydroxybenzoate 2,3-dioxygenase inhibitor

0,681 0,016 Antiarthritic

0,669 0,035 Oxidoreductase inhibitor

0,668 0,037 Antineoplastic (colorectal cancer)

0,633 0,004 Loop diuretic

0,648 0,025 L-ascorbate oxidase inhibitor

0,625 0,007 Cyclooxygenase inhibitor

0,639 0,026 Cathepsin G inhibitor

0,613 0,022 Diamine N-acetyltransferase inhibitor

0,599 0,008 Uric acid excretion stimulant

0,595 0,006 Antiglaucomic

0,593 0,017 Ovulation inhibitor

0,602 0,032 Gingipain K inhibitor

0,565 0,006 O-aminophenol oxidase inhibitor

0,584 0,025 CYP3A2 substrate

0,602 0,044 3-Hydroxybenzoate 4-monooxygenase inhibitor

0,576 0,020 Carcinogenic, female mice

0,551 0,006 Gingipain R inhibitor

0,536 0,002 Carbonic anhydrase I inhibitor

0,560 0,029 Cholestanetriol 26-monooxygenase inhibitor

0,537 0,007 CYP2C10 substrate

0,537 0,008 Phosphoenolpyruvate carboxykinase (ATP) inhibitor

0,554 0,028 Carcinogenic, male rats

0,532 0,007 Iodide peroxidase inhibitor

0,555 0,035 Antiinflammatory, intestinal

0,541 0,022 Prostaglandin H2 antagonist

0,548 0,033 Cytochrome P450 CYP2C9 inhibitor

0,555 0,040 Antianemic

0,511 0,001 Carbonic anhydrase V inhibitor

0,510 0,007 CYP2B2 substrate

0,517 0,014 Thiopurine S-methyltransferase inhibitor

0,502 0,002 Carbonic anhydrase II inhibitor

0,557 0,059 QT interval prolongation

0,519 0,029 Nitrate reductase inhibitor

0,510 0,024 Interleukin antagonist

0,556 0,071 Antineoplastic (brain cancer)

0,500 0,019 CYP4B substrate

0,566 0,101 Integrin antagonist

0,504 0,040 CYP2C9 substrate

0,580 0,115 Arylalkyl acylamidase inhibitor

0,571 0,109 Convulsant

0,541 0,085 Arylacetonitrilase inhibitor

0,540 0,085 Lysase inhibitor

0,526 0,074 Teratogen

Связь

Ab initio (минимальный базис), А

INDO

АМ1, А

Эксперимент

20-7

0,995426

1,06825

0,991165

0,99548

19-7

0,995417

1,0683

0,991166

0,99586

7-6

1,36396

1,39417

1,37849

1,37002

6-5

1,39981

1,39975

1,42075

1,40

5-4

1,37481

1,38573

1,38331

1,37521

4-3

1,37538

1,37808

1,40225

1,37259

3-2

1,37656

1,37816

1,40224

1,37625

2-1

1,37339

1,38541

1,38289

1,37589

3-8

1,79

1,91129

1,68362

1,758

8-10

1,57554

1,9285

1,39811

1,5758

8-9

1,57663

1,93046

1,40041

1,57569

8-11

1,71071

1,85252

1,65898

1,70

11-21

1,00056

0,7258

0,991014

1,0

11-12

1,40161

1,39326

1,4209

1,40589

12-13

1,37694

1,38905

1,42807

1,37521

3-23

0,996471

1,06773

0,994716

0,9954

13-22

0,996121

1,06789

0,995962

1,0

12-14

1,25155

1,29898

1,30964

1,25489

14-24

1,00643

1,0733

0,993793

1,00589