CINDY WAN YIK SIN, - (2022) STUDI SENYAWA BIOAKTIF TOKARAMID A DAN TOKARAMID TG-0205221 SEBAGAI ANTI SARS-COV-2 DENGAN METODE IN SILICO. Skripsi thesis, Sekolah Tinggi Farmasi Indonesia.
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Abstract
COVID-19 merupakan penyakit yang masih menginfeksi hingga 4,239 individu baru hingga 16 Juli 2022. Fakta bahwa masyarakat lebih memercayai obat-obatan dari alam mendukung penelusuran obat-obatan yang berasal dari alam terutama bahari karena peluang penemuannya sangat besar. Senyawa TG-0205221 hasil modifikasi Tokaramid A dari spons Theonella mirabilis dilaporkan memiliki potensi sebagai anti 3CLPro dari SARS-CoV-1 yang secara genomik memiliki kemiripan hingga 96% dengan SARS-CoV-2. 3CLPro merupakan target kerja anti COVID-19 yang paling prospektif. Eksplorasi dilakukan dengan prediksi ADMET, potensi aktivitas, dan juga penambatan molekuler dengan pembanding nirmatrelvir. Berdasarkan prediksi ADMET, seluruh senyawa diprediksi dapat dikonsumsi secara oral, tidak toksik, namun senyawa uji dikategorikan pada toksisitas kelas 4 sehingga perlu pengawasan dosis. Dari prediksi aktivitas secara Structure Activity Relationship (SAR), potensi aktivitas tokaramid A dan tokaramid TG-0205221 untuk menginhibisi reseptor 3CLPro human coronavirus diprediksi sangat rendah dan rendah karena kemiripannya kurang baik, namun lebih baik daripada nirmatrelvir. Berdasarkan penambatan molekuler, potensi aktivitas anti 3CLPro SARS-CoV-2 dari seluruh ligan diprediksi cukup tinggi dan dapat diurutkan berdasarkan energi ikatnya (kkal/mol) menjadi nirmatrelvir (- 10,28), tokaramid (-9.16), dan tokaramid TG-0205221 (-8,39). Standar error Program AutoDock 4 sebesar ±2,52 kkal/mol menunjukkan bahwa tokaramid A dan tokaramid TG-0205221 masih berpotensi sebagai anti SARS-CoV-2 yang setara dengan nirmatrelvir. ---COVID-19 disease is still infecting 4,239 new individuals per July 16, 2022. People’s beliefs in natural medicine supports the large chance searchings for marine drugs. TG-0205221, a structure modification of tokaramide A from sponge Theonella mirabilis was reported to have potential as an anti 3CLPro SARS-CoV-1 which genomically 96% similar to SARS-CoV-2. 3CLPro is the most prospective target. Exploration was carried out by predicting ADMET, activity potential, and molecular docking with nirmatrelvir as a comparator. Based on ADMET prediction, all compounds were predicted to be orally allowed, not toxic, and the tested compounds were categorized as class 4 toxicity so that dosage monitoring is needed. From the Structure Activity Relationship (SAR) activity prediction, and the tested compounds are predicted to have low and very low potential towards anti 3CLPro human coronaviruses because the similiraties are very low, but better then nirmatrelvir. Based on molecular docking, the anti3CLPro SARS-CoV-2 activity of all ligands is predicted to be high and can be sorted based on their binding energy (kcal/mol) into nirmatrelvir (-10.28), tokaramide A (-9.16), and tokaramide TG-0205221 (-8.39). AutoDock 4 Program standard error of ±2.52 kcal/mol shows that tokaramide A and tokaramide TG0205221 may still be potential as anti SARS-CoV-2 that equal to nirmatrelvir.
| Item Type: | Thesis (Skripsi) |
|---|---|
| Uncontrolled Keywords: | SARS-CoV, 3CLPro, obat, bahari, penambatan molekuler. --- SARS-CoV, 3CLPro, drug, marine, molecular docking. |
| Subjects: | Q Science > Q Science (General) |
| Divisions: | Program Studi S1 Farmasi |
| Depositing User: | pustakawan - - |
| Date Deposited: | 14 Sep 2024 15:11 |
| Last Modified: | 14 Sep 2024 15:11 |
| URI: | http://repository.stfi.ac.id/id/eprint/1227 |
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