BAB IV

HASIL DAN PEMBAHASAN

Tabel 4.2 Nama Senyawa Uji

No Nama Ligan Uji Struktur 2D Struktur 3D ID

. Pubchem
1 (+)-Lyoniresinol 3a- 10483388
O-β-glucopyranoside

2 (-) Lyoniresinol 11711453

3 Acteoside 5281800

4 Isoacteoside 6476333
5 6043
2-Benzoxazolinone

6. Estradiol 5757

Tabel 4.2 Analisis Parameter Sifat Fisikokimia Ligan Uji

No. Ligan Uji Formula BM (<500 LogP (<5) H Bond H Bond

g/mol) Donor Aseptor
(<5) (<10)
1. Lyoniresinol 3a-O-β- C28H38O13 582.6 4.71 7 13
glucopyranoside g/mol
2. (-) Lyoniresinol 420.5 4 8
C22H28O8
g/mol 2.92

3. Acteoside C29H36O15 624.6 3.00 9 15

g/mol
4. Isoacteoside C29H36O15 624.6 2.33 9 15
g/mol
5. C7H5NO2 135.12 1.33 1 2
2-Benzoxazolinone g/mol

6. 272.4 2.59 2 2
Estradiol C18H24O2 g/mol
 Screenshot Docking
1. Lyoniresinol 3a-O-β-glucopyranoside
a. Log Hasil Docking

Nomor
Model
Model

3
4

7
8

9
2. (-) Lyoniresinol
a. Log Hasil Docking

Nomor
Model
Model

3
4

7
8

9
3. Acteoside

Nomor
Model
Model

3
4

7
8

9
4. Isoacteoside

Nomor
Model
Model

3
4

7
8

9
1. Acteoside

Nomor
Model
Model

4
5

7
 8

2. Isoacteoside

Nomor
Model
Model

2
3

5
6

9
5. 2-Benzoxazolinone

Nomor
Model
Model

2
3

6
7

9
6. Estradiol

Nomor
Model
Model

3
4

6
7

9
 Hasil Visualisasi
1. Acteoside

Nomor
Model
Model

2
3

4
5

8
 9

2. Isoacteoside

Nomo
r Model
Model
1

3
4

5
6

7
8

9
3. Lyoniresinol

Nomor
Model
Model

1
2

4
5

6
7

8
 9

4. Lyoniresinol 3a-O-β-glucopyranoside

Nomor
Model
Model
1

3
4

6
7

9
5. 2-Benzoxazolinone

Nomor
Model
Model

2
3

4
5

6
7

8
9
6. Estradiol

Nomor
Model
Model

3
4

6
7

9
 Profil Farmakokinetika
1. Acteoside

2. Isoacteoside
3. (-)- Lyoniresnol

4. (+)-Lyoniresinol 3a-O-β-glucopyranoside c
5. 2-Benzoxazolinone
 The BOILED-Egg parameter farmakokinetika senyawa uji meliputi human
gastrointestinal absorption (HIA), blood brain barrier (BBB), and P- glycoprotein (P-gp).
 Toksisitas

1. Acteoside
a . Cramer Rules

b. carcinogenocity
2. Isoacteoside

a . Cramer Rules

b. carcinogenocity

\
3. (-)- Lyoniresnol
a . Cramer Rules

b. carcinogenocity
4. (+)-Lyoniresinol 3a-O-β-glucopyranoside c
a . Cramer Rules

b. carcinogenocity
5. 2-Benzoxazolinone
a . Cramer Rules

b. carcinogenocity