Prediksi senyawa Seskuiterpenoid Saussurea Costus Falc. sebagai Inhibitor RNA-Dependent RNA-Polymerase(RdRp) SARS-CoV-2 secara In Silico

Hafizhin, Fauzan Ahsan (2021) Prediksi senyawa Seskuiterpenoid Saussurea Costus Falc. sebagai Inhibitor RNA-Dependent RNA-Polymerase(RdRp) SARS-CoV-2 secara In Silico. Sarjana thesis, UIN Sunan Gunung Djati Bandung.

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Abstract

INDONESIA : Sejak laporan kasus pertama di Wuhan, Hubei, Tiongkok pada Desember 2019, Coronavirus disease-2019 (Covid-19) yang disebabkan oleh SARS-CoV-2 telah menjadi pandemi global dengan laporan kasus infeksi dan kematian yang terus meningkat. Beragam upaya untuk menghentikan pandemi Covid-19, seperti penemuan obat Covid-19, masih terus dilakukan. Metabolit sekunder dari tanaman obat merupakan sumber potensial untuk menemukan kandidat obat yang efektif dan aman. Saussurea costus Falc. merupakan tanaman obat endemik di wilayah Pegunungan Himayalaya yang dikenal dalam berbagai sistem pengobatan tradisional, termasuk sistem pengobatan Islam, sebagai obat berbagai jenis penyakit termasuk penyakit infeksius. Seskuiterpenoid merupakan komponen utama Saussurea costus. Kelompok senyawa ini ditemukan pada tumbuhan dengan keanekaragam kimiawi yang besar dan telah digunakan untuk berbagai tujuan, termasuk pengobatan. RdRp (NSP12) merupakan protein non struktural yang berperan penting dalam replikasi genom SARS-CoV-2 sehingga menjadikannya objek penting untuk menemukan molekul inhibitor yang dapat menghambat fungsinya. Penelitian molecular docking antara delapan senyawa seskuiterpenoid Saussurea costus dan RdRp SARS-CoV-2 dilakukan untuk mengidentifikasi senyawa seskuiterpenoid yang paling potensial digunakan sebagai inhibitor RdRp. Struktur 3D senyawa seskuiterpenoid dan RdRp diperoleh dari bank data spesifik dan ditambatkan menggunakan aplikasi PyRx. Berdasarkan hasil penelitian, diperoleh data sebagai berikut: picriside b sebesar -7,4 kkal/mol, saussureamine d sebesar -6,8 kkal/mol, saussureamine e sebesar -6,7 kkal/mol, magnolialide sebesar -6,4 kkal/mol, santamarine sebesar -6,4 kkal/mol, saussureamine a sebesar -6,3 kkal/mol, germacrene a sebesar -6,3 kkal/mol, dan dehydrocostus lactone sebesar -5,8 kkal/mol. Berdasarkan perbandingan nilai afinitas pengikatan disimpulkan picriside b adalah senyawa yang paling berpotensi sebagai kandidat inhibitor RdRp SARS-CoV-2 karena menunjukkan afinitas pengikatan yang kuat. ENGLISH : Since the first case report in Wuhan, Hubei, China in December 2019, Coronavirus disease-2019 (Covid-19) caused by SARS-CoV-2 has become a global pandemic with reports of cases of infection and death steadily increasing. Various efforts to stop the Covid-19 pandemic, such as the discovery of Covid-19 drugs, are still being carried out. Secondary metabolites from medicinal plants are a potential source for finding effective and safe drug candidates. Saussurea costus Falc. is an endemic medicinal plant in the Himalayan Mountains region which is known in various traditional medicine systems, including the Islamic medicine system, as a medicine for various types of diseases including infectious diseases. Sesquiterpenoids are the main components of Saussurea costus. This group of compounds is found in plants with a great chemical diversity and has been used for a variety of purposes, including medicine. RdRp (NSP12) is a non-structural protein that plays an important role in the replication of the SARS-CoV-2 genome, making it an important object to find inhibitor molecules that can inhibit its function. Molecular docking research between eight sesquiterpenoid compounds Saussurea costus and RdRp SARS-CoV-2 was carried out to identify the most potential sesquiterpenoid compounds used as inhibitors of RdRp. The 3D structure of sesquiterpenoid and RdRp compounds was obtained from a specific data bank and docked using the PyRx application. Based on the results of the study, the following data were obtained: picriside b of -7.4 kcal/mol, saussureamine d of -6.8 kcal/mol, saussureamine e of -6.7 kcal/mol, magolialide of -6.4 kcal/mol, santamarine at -6.4 kcal/mol, saussureamine a at -6.3 kcal/mol, germacrene a at -6.3 kcal/mol, and dehydrocostus lactone at -5.8 kcal/mol. Based on the comparison of the binding affinity values, it was concluded that picriside b is the compound that has the most potential as a candidate for the SARS-CoV-2 RdRp inhibitor because it shows a strong binding affinity.

Item Type: Thesis (Sarjana)
Uncontrolled Keywords: molecular docking; RdRp; SARS-CoV-2; Saussurea costus Falc; seskuiterpenoid
Subjects: Biology
Biology > Data Processing and Analysis of Biology
Biology > General Publications of Biologi
Biology > Education, Research, Related Topics of Biology
Biochemistry > Proteins
Plants, Botany > Research of Plants
Pharmacology and Therapeutics > Drugs, Medicine, Materia Medica
Pharmacology and Therapeutics > Organic Drugs
Divisions: Fakultas Sains dan Teknologi > Program Studi Biologi
Depositing User: Fauzan Ahsan Hafizhin
Date Deposited: 14 Sep 2021 03:40
Last Modified: 05 Oct 2021 09:06
URI: http://digilib.uinsgd.ac.id/id/eprint/43372

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