Tria Nurwina Novianti, - (2023) QSAR BERBASIS DESKRIPTOR GRAF DAN MOLECULAR DOCKING DARI TURUNAN FENILPIRIMIDIN SEBAGAI ANTIJAMUR S. SCLEROTIORUM. S1 thesis, Universitas Pendidikan Indonesia.
![[img]](http://repository.upi.edu/style/images/fileicons/text.png) |
Text
S_KIM_1908686_Title.pdf Download (1MB) |
|
Text
S_KIM_1908686_Chapter1.pdf Download (321kB) |
|
Text
S_KIM_1908686_Chapter2.pdf Restricted to Staf Perpustakaan Download (852kB) |
|
Text
S_KIM_1908686_Chapter3.pdf Download (763kB) |
|
Text
S_KIM_1908686_Chapter4.pdf Restricted to Staf Perpustakaan Download (957kB) |
|
Text
S_KIM_1908686_Chapter5.pdf Download (730kB) |
|
Text
S_KIM_1908686_Appendix.pdf Restricted to Staf Perpustakaan Download (715kB) |
Abstract
Jamur S. sclerotiorum dapat mengganggu berbagai macam tanaman. S. sclerotiorum secara luas dapat menyerang berbagai macam sayuran dan buah seperti kedelai dan kanola. Keberadaan S. sclerotiorum merugikan karena secara langsung berdampak pada hasil produksi tanaman yang terserang. Pengendalian S. sclerotiorum dengan antijamur komersial dalam jangka panjang dan terus-menerus dapat menyebabkan resistensi, sehingga dibutuhkan senyawa baru sebagai antijamur S. sclerotiorum. Penelitian ini bertujuan untuk mendesain senyawa antijamur S. sclerotiorum dari turunan fenilpirimidin dengan menggunakan metode Quantitative Structure-Activity Relationship (QSAR) berbasis deskriptor graf dan molecular docking. QSAR berbasis deskriptor graf digunakan sebagai alat untuk mencari persamaan yang dapat memprediksi nilai aktivitas antijamur dan molecular docking untuk melihat interaksi senyawa turunan fenilpirimidin dengan protein S. sclerotiorum. Struktur fenilpirimidin sebanyak 27 senyawa dari penelitian sebelumnya digunakan dalam penelitian ini untuk menghitung deskriptor graf dan melakukan pemodelan QSAR. Metode Multiple Linear Regression (MLR) digunakan dalam pemodelan QSAR dan menghasilkan persamaan EC50 = + 1,6629 (± 0,5163) [EVe1] + 0,0001 (± 0,0001) [EVm2] – 8,4535 (± 3,2011) [EVz0] + 6371,0574 (± 4358,8525) [EVr-3] + 43,8272 (± 49,2207) R = 0,907; R_tr^2 = 0,823; Q2 = 0,714; F = 18,616; r_m^2 = 0,695; R_val^2= 0,7909. Hasil perhitungan menunjukkan bahwa senyawa turunan fenilpirimidin baru yang telah didesain berpotensi sebagai antijamur S. sclerotiorum. Hal ini didukung dengan hasil docking yang lebih baik dari antijamur komersial. Terdapat dua senyawa baru yaitu senyawa 7_1 dengan docking score -4,2 kkal/mol dan senyawa 8_3 dengan docking score -4,3 kkal/mol. Kata kunci: QSAR, graf, docking, antijamur, S. sclerotiorum The fungus S. sclerotiorum can affect a wide variety of crops. S. sclerotiorum can widely attack various kinds of vegetables and fruits such as soybeans and canola. The existence of S. sclerotiorum is disadvantaged because it directly alter the production of the affected plants. Long-term and continuous control of S. sclerotiorum with commercial antifungals can cause resistance, so new compounds are needed as antifungal S. sclerotiorum. This study aims to design an antifungal compound for S. sclerotiorum from phenylpyrimidine derivatives using the Quantitative Structure-Activity Relationship (QSAR) method based on graph descriptors and molecular docking. QSAR-based descriptor graphs were used as a tool to find values that could predict the value of antifungal activity and molecular docking to see the interaction of phenylpyrimidine derivatives with S. sclerotiorum protein. Phenylpyrimidine structures of 27 compounds from previous studies were used in this study to calculate descriptor graphs and perform QSAR modeling. The Multiple Linear Regression (MLR) method was used in QSAR modeling and generates equations EC50 = + 1.6629 (± 0.5163) [EVe1] + 0.0001 (± 0.0001) [EVm2] – 8.4535 (± 3.2011) [EVz0] + 6371.0574 (± 4358.8525) [EVr-3] + 43.8272 (± 49.2207) R = 0.907; R_tr^2 = 0.823; Q2 = 0.714; F = 18.616; r_m^2 = 0.695; R_val^2= 0.7909. The calculation results showed that the newly designed phenylpyrimidine derivative has potential as an antifungal for S. sclerotiorum. This was supported by better docking results than commercial antifungals. There were two new compounds, namely compound 7_1 with a docking score of -4.2 kcal/mol and compound 8_3 with a docking score of -4.3 kcal/mol. Keywords: QSAR, graph, docking, antifungal, S. sclerotiorum
| Item Type: | Thesis (S1) |
|---|---|
| Additional Information: | Link Google Scholar : https://scholar.google.com/citations?hl=en&user=TQw0HUQAAAAJ ID Sinta Hafiz Aji Aziz : 6748855 Hendrawan : 5994163 |
| Uncontrolled Keywords: | QSAR, graf, docking, antijamur, S. sclerotiorum |
| Subjects: | L Education > L Education (General) Q Science > QD Chemistry |
| Divisions: | Fakultas Pendidikan Matematika dan Ilmu Pengetahuan Alam > Jurusan Pendidikan Kimia > Program Studi Kimia (non kependidikan) |
| Depositing User: | Tria Nurwina Novianti |
| Date Deposited: | 01 Sep 2023 06:54 |
| Last Modified: | 01 Sep 2023 06:54 |
| URI: | http://repository.upi.edu/id/eprint/100548 |
Actions (login required)
 |
View Item |