Anandhy, Kevin Diagonsa and apt.Oktavia Rahayu A, S, .Farm., M.Biomed and apt.Uswatun Khasanah, S.Farm., M.Farm (2021) Studi Komputasi Profil Farmakokinetik, Toksisitas dan Molecular Docking Kandungan Senyawa Daun Insulin (Tithonia diversifolia Hemsl A. Gray) pada Berbagai Target Protein Terapi Nefropati Diabetik. Sarjana thesis, Universitas Brawijaya.
Abstract
Nefropati diabetik merupakan salah satu penyakit mematikan di antara komplikasi diabetes, karena menyebabkan perubahan struktural dan fungsional ginjal. Daun insulin (Tithonia diversifolia) diketahui memiliki banyak kandungan senyawa berkhasiat yang mampu berinteraksi dengan target protein nefropati diabetik. Penelitian ini bertujuan untuk menganalisis senyawa daun insulin dapat berpotensi menjadi terapi obat oral nefropati diabetik dengan melihat analisa drug-likeness, profil ADME-T dan interaksi terbaik senyawa pada berbagai target protein terapi nefropati diabetik melalui parameter binding affinity, ikatan hidrogen dan interaksi hidrofobik. Metode yang digunakan pada penelitian ini adalah molecular docking dengan teknik blind docking menggunakan AutoDock Vina serta pada identifikasi drug-likeness menggunakan web server Swissadme dan profil ADME-T menggunakan kombinasi 3 web server yakni Admetsar.v2, pkCSM dan ADMETlab2.0. Hasil penelitian menunjukkan senyawa tirotundine, tagitinin A, tagitinin C dan tagitinin F memiliki nilai binding affinity terbaik di antara senyawa lainnya pada berbagai targat protein terutama pada protein ACE, ALR dan SUR-1 yakni sebesar ≤ -7.9 Kcal/mol. Senyawa tersebut juga memenuhi kriteria drug-likeness dan memiliki profil ADME-T yang baik pada masing-masing parameter. Berdasarkan hasil penelitian, disimpulkan bahwa senyawa tirotundine, tagitinin A, tagitinin C dan tagitinin F berpotensi dikembangkan menjadi terapi oral nefropati diabetik yang ditargetkan pada berbagai protein, terutama pada ACE, ALR dan SUR-1.
English Abstract
Diabetic nephropathy is one of the deadliest diseases among diabetes complications because it causes structural and functional changes in the kidneys. Insulin leaves (Tithonia diversifolia) have been studied to contain many compounds that can interact with the diabetic nephropathy protein targets. This study aimed to analyze insulin leaf compounds' potency as drug therapy for diabetic nephropathy through drug-likeness analysis, ADME-T profile, and the best compounds interactions on various protein targets for diabetic nephropathy therapy through binding affinity, hydrogen bonds, and hydrophobic interactions parameters. The research used AutoDock Vina for molecular docking analysis with a blind docking technique and the identification of drug-likeness using the Swissadme web server and the ADME-T profile analysis using a combination of 3 web servers namely Admetsar.v2, pkCSM, and ADMETlab2.0. The results showed that tirotundine, tagitinin A, tagitinin C, and tagitinin F had the best binding affinity values among other compounds on various protein targets, especially ACE, ALR, and SUR-1 proteins, which were ≤ -7.9 Kcal/mol. The compounds also met the drug-likeness criteria and had a good ADME-T profile for each parameter. Based on the results of the study, it was concluded that tirotundine, tagitinin A, tagitinin C, and tagitinin F have the potential to be developed into oral therapy for diabetic nephropathy targeted at various proteins, especially on ACE, ALR, and SUR-1.
| Item Type: | Thesis (Sarjana) |
|---|---|
| Identification Number: | 0521060189 |
| Uncontrolled Keywords: | Tithonia diversifolia, nefropati diabetik, molecular docking, farmakokinetik, toksisitas, Tithonia diversifolia, diabetic nephropathy, molecular docking, pharmacokinetic, toxicity |
| Subjects: | 600 Technology (Applied sciences) > 615 Pharmacology and therapeutics > 615.1 Drugs (materia medica) |
| Divisions: | Fakultas Kedokteran > Farmasi |
| Depositing User: | Budi Wahyono Wahyono |
| Date Deposited: | 22 Dec 2021 06:42 |
| Last Modified: | 24 Feb 2022 04:44 |
| URI: | http://repository.ub.ac.id/id/eprint/187596 |
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