Maulana, Shena Sochib (2023) NOPUBLISH 24/7/2023 # Uji aktivitas anti kanker senyawa sesquiterpene pada ekstrak akar qust al hindi ( saussurea lappa ) terhadap reseptor HER-2 secara in silico. Undergraduate thesis, Universitas Islam Negeri Maulana Malik Ibrahim.
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Abstract
ABSTRAK:
Telah ditemukan senyawa baru yaitu Sesquiterpene pada ekstrak Akar
Qust Al Hindi (Saussurea lappa) yang memiliki potensi sebagai antikanker. Salah
satu reseptor pada sel payudara adalah protein HER-2. Penelitian ini bertujuan
untuk mengetahui aktivitas antikanker, toksisitas senyawa, dan prediksi sifat
fisikokimia senyawa Sesquiterpene yang terkandung dalam Saussurea lappa
secara in silico. Senyawa Sesquiterpene dalam Saussurea lappa dilakukan
skrining menggunakan SwissADME dengan parameter Hukum Lima Lipinski,
Torsion, TPSA, dan P-gp Non Substrat. Seluruh turunan senyawa Sesquiterpene
lulus skrining kemudian dilakukan penambatan molekuler terhadap reseptor HER2 (3PP0) menggunakan Molegro Virtual Docker (MVD). Reseptor HER-2 (3PP0)
dinyatakan valid karena memiliki RMSD < 2Å. Hasil penelitian menunjukkan
bahwa 2 senyawa Sesquiterpene yang telah lulus skrining memiliki rerank score
yang lebih rendah dibandingkan senyawa pembanding Trastuzumab. Toksisitas
diprediksi menggunakan Protox II online tool dan pkCSM online tool. Kelas
toksisitas 3 senyawa Sesquiterpene dalam Saussurea lappa yang telah lulus
skrining berdasarkan klasifikasi GHS dan nilai LD50 yaitu kelas 5 (kemungkinan
berbahaya jika tertelan yaitu 2000 < LD50 ≤ 5000 mg/kg) dan kelas 3 (toksik jika
tertelan yaitu 50 < LD50 ≤ 300 mg/kg).
ABSTRACT:
A new compound, Sesquiterpene, has been discovered in Qust Al Hindi
(Saussurea lappa) root extract which has anticancer potential. One of the receptors
on breast cells is the protein HER-2. This study aims to determine the anticancer
activity, toxicity of the compound, and predict the physicochemical properties of
the sesquiterpene compounds contained in Saussurea lappa in silico.
Sesquiterpene compounds in Saussurea lappa were screened using SwissADME
with Lipinski's Five Law parameters, Torsion, TPSA, and P-gp Non Substrate. All
Sesquiterpene derivatives passed the screening and were then subjected to
molecular binding to the HER-2 receptor (3PP0) using the Molegro Virtual
Docker (MVD). The HER-2 receptor (3PP0) was declared valid because it had an
RMSD < 2Å. The results showed that the 2 sesquiterpene compounds that had
passed the screening had a lower rank score than the comparison compound
Trastuzumab. Toxicity was predicted using the Protox II online tool and pkCSM
online tool. Toxicity class 3 of Sesquiterpene compounds in Saussurea lappa
which has passed screening based on GHS classification and LD50 value, namely
class 5 (possibly dangerous if swallowed, namely 2000 < LD50 ≤ 5000 mg/kg)
and class 3 (toxic if swallowed, namely 50 < LD50 ≤ 300 mg /kg).
مستخلص البحث:
رى اكزشبف يشكت خذٌذ ، ٍسقٕاٌزشفٍٍ ، فً يسزخهص خزٔس قسسذ انُٓذي )lappa Saussurea )انزي
ٌحزٕي عهى إيكبَبد يضبدح نهسشطب.ٌ أحذ انًسزقجالد فً خالٌب انثذي ْٕ ثشٔرٍٍ -2HER. رٓذف ْزِ
انذساسخ إنى رحذٌذ انُشبط انًضبد نهسشطبٌ ، ٔسًٍخ انًشكت ، ٔانزُجؤ ثبنخصبئص انفٍضٌبئٍخ ٔانكًٍٍبئٍخ
نًشكجبد سٍسكٍزٍشثٍٍ انًٕخٕدح فً سٕسٕسٌب الثب فً انسٍهٍك.ٕ رى فحص يشكجبد Sesquiterpene فً
lappa Saussurea ثبسزخذاو SwissADME يع يعهًبد انقبٌَٕ انخًسخ نـ Lipinski ، ٔ Torsion ،
ٔ TPSA ، ٔ Substrate Non gp-P. يشد خًٍع يشزقبد Sesquiterpene ثبنفحص ثى رعشضذ
نهشثظ اندضٌئً ثًسزقجم 0PP3 (-2HER )ثبسزخذاو MVD (Docker Virtual Molegro). رى
اإلعالٌ عٍ أٌ يسزقجم 0PP3 (-2HER )صبنح ألَّ ٌحزٕي عهى Å2 <RMSD. أظٓشد انُزبئح أٌ
يشكجبد 0 sesquiterpene انزً اخزبصد انفحص كبَذ نٓب دسخخ رصٍُف أقم يٍ يشكت انًقبسَخ
Trastuzumab. رى رٕقع انسًٍخ ثبسزخذاو أداح II Protox عجش اإلَزشَذ ٔأداح pkCSM عجش اإلَزشَذ.
فئخ انسًٍخ 2 نًشكجبد Sesquiterpene فً lappa Saussurea انزً اخزبصد انفشص ثُب ًء عهى رصٍُف
GHS ٔقًٍخ 50LD ، ًْٔ انفئخ 5 )قذ ركٌٕ خطٍشح إرا اثزهعذ ، أي 0000 >5000 50LD يدى / كدى(
ٔانفئخ 2 )سبيخ فً حبنخ االثزالع ، أي 50 >300 50LD يدى / كدى(.
Item Type: | Thesis (Undergraduate) |
---|---|
Supervisor: | Annisa, Rahmi and Dianti, Meilina Ratna |
Keywords: | In silico; Saussurea lappa; HER-2; kanker payudara;Qust Al Hind Keywords: In silico; Saussurea lappa; HER-2; breast cancer; Qust Al Hindi انكهًبد انًفزبحٍخ: فً انسٍهٍكٕ ، سٕسٕسٌب الثب ، -2HER ، سشطبٌ انثذي ، قسطٍ انُٓذي |
Subjects: | 11 MEDICAL AND HEALTH SCIENCES > 1199 Other Medical and Health Sciences > 119999 Medical and Health Sciences not elsewhere classified |
Departement: | Fakultas Sains dan Teknologi > Jurusan Farmasi |
Depositing User: | Unnamed user with email 19930095@student.uin-malang.ac.id |
Date Deposited: | 18 Sep 2024 13:18 |
Last Modified: | 18 Sep 2024 13:18 |
URI: | http://etheses.uin-malang.ac.id/id/eprint/54863 |
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