TUGAS CIMETIDINE (2ZOQ) 1. Nama Mahasiswa : Tri Marsela
2. NIM : 3335220052
3. Nama Tanaman : Jinten Hitam 4. Nama Latin : Nigella sativa
5. Tabel Metabolit Sekunder N
o
Nama
Senyawa Struktur 2 D Sumber Jurnal
1 Apigenin
Dalli, M., Bekkouch, O., Azizi, S.- e., Azghar, A., Gseyra, N., & Kim, B. (2022). Nigella sativa L.
Phytochemistry and
Pharmacological Activities: A Review (2019–2021).
Biomolecules, 12(1), 20.
https://doi.org/10.3390/biom12010 020
2 Carvacrol
3 Catechin
4 Chlorogenic acid
5 Eicosadienoic acid
6 Ferulic Acid
7 Flavone
8 Gallic acid
9 Lauric acid
10 Magnoflorine
11 Myristic acid
12 Oleic acid
13 Palmitic acid
14 P – coumaric acid
15 Phellandrene
16 Quercetin -
17 Rutin
18 Stearic acid
19 Thymoquinone
20 Vanilic acid
21 Cimetidine
6. Tabel Persyaratan Obat – Aturan Lipiski Five
No Senyawa Bobot
Molekul (g/mol) <
500
log P
< 5
Donor Ikatan Hidrogen
< 5
Akseptor Ikatan Hidrogen
< 10
Molar Refraktivitas (cm³/mol) 40 -
130
1 Apigenin 270.24 2.5 3 5 71.5
2 Carvacrol 150.22 3.4 1 1 47.5
3 Catechin 290.27 1.5 5 6 72.8
4 Asam Klorogenat 354.31 -0.6 5 9 82.0
5 Asam
Eikosadienoat 308.50 6.9 1 2 88.5
6 Asam Ferulat 194.18 1.5 1 3 52.4
7 Flavon 222.24 2.8 0 2 63.3
8 Asam Galat 170.12 0.7 4 5 43.4
9 Asam Laurat 200.32 4.6 1 2 56.5
10 Magnoflorin 341.36 -2.1 1 6 80.2
11 Asam Miristat 228.37 5.9 1 2 64.7
12 Asam Oleat 282.46 7.7 1 2 80.5
13 Asam Palmitat 256.42 7.4 1 2 72.8
14 Asam p-Kumarat 164.16 1.6 1 3 46.6
15 Phellandrene 136.24 4.3 0 0 44.5
16 Kuersetin 302.24 1.8 5 7 76.7
17 Rutin 610.52 -1.6 10 16 142.0
18 Asam Stearat 284.48 8.2 1 2 80.1
19 Timoquinon 164.20 2.0 0 2 47.2
20 Asam Vanilat 168.15 1.2 1 3 46.1
21 Cimetidine 252.34 0.4 2 5 74.3
7. Hasil Docking Protein 1 – (Cimetidine) a. Tabel Nilai Binding Affinity
Berikut ini hasil docking senyawa Nigella sativa, yang nilai binding affinitynya dibawah dari Cimetidine yaitu (-5.5).
No Nama Senyawa Binding Affinity Kcal/mol
1. Apigenin -7.1
2. Quercetin -7.5
3. Magnoflorine -7.8
4 Catechin -6.8
5 Flavone -6.9
b. Tabel Gambar 2D dan 3D
No Nama Senyawa Gambar 2D Gambar 3D
1. Apigenin
2. Quercetin
3. Magnoflorine
4. Catechin
5. Flavone
6 Cimetidine
c. Tabel Residu Asam Amino yang terikat (ditampilkan sesuai dengan tabel di atas) No Nama Senyawa Residu Asam
Amino
Jenis Ikatan
1. Apigenin VAL A: 349
ARG A : 189
Van der waals Van der waals
HIS A : 195 ILE A : 190 THR A : 347 PHE A : 348 ASP A : 191
Van der waals Van der waals Van der waals
Conventional Hydrigen Bond Pi-Anion
2. Quercetin PHE A : 348
THR A : 347 ASN B : 279 ALA A : 349 MET A: 350
Van der waals Van der waals Van der waals Van der waals
Conventional Hydrigen Bond 3. Magnoflorine HIS A : 195
ILE A : 190 THR A : 347 ASP A : 353 ALA A : 349 PHE A : 348 ARG A : 189 ASP A : 192 TYR A : 222
Van der waals Van der waals Van der waals Van der waals
Carbon Hydrogen Bond Carbon Hydrogen Bond Pi - Cation
Pi - Cation Pi-PI T-Shape
4. Catechin ASP A : 353
ARG A : 87 PHE A : 348 ALA A : 349 ILE A : 190 ARG A : 189
Van der waals Van der waals Van der waals Van der waals Van der waals Pi - Cation
5. Flavone ASP A : 353
ARG A : 87 PHE A : 348 ALA A : 349 ILE A : 190 ARG A : 189
Van der waals Van der waals Van der waals Van der waals Van der waals Pi - Cation 6 Cimetidine THR A : 347 Van der waals
PHE A : 348 HIS A : 195 ASP A : 192 ARG A : 189 ILE A : 192
Van der waals Van der waals
Conventional Hydrigen Bond Conventional Hydrigen Bond Conventional Hydrigen Bond
Note: Residu Asam Amino yang ditebalkan baik ikatan Van der walls dan Unfavorable Bump, merupakan ikatan yang berhubungan dengan ikatan yang ada di kontrol positif Cimetidne
