PENAMBATAN MOLEKULER DAN PREDIKSI PROFIL FARMAKOKINETIK KANDUNGAN KIMIA Bryophyllum pinnatum L. SEBAGAI ANTIKANKER SERVIKS

Rahayu, Lestari (2021) PENAMBATAN MOLEKULER DAN PREDIKSI PROFIL FARMAKOKINETIK KANDUNGAN KIMIA Bryophyllum pinnatum L. SEBAGAI ANTIKANKER SERVIKS. Skripsi thesis, Universitas Setia Budi.

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Abstract

Cervical cancer is a gynecological malignant tumor from Squamous Intraepithelial Cell which is the main cause of the high-risk type of Human Papillomavirus (HPV). The active compound content of cocor bebek leaves, especially bufadienolide, has cervical anticancer activity in vitro. This research was conducted to predict fourteen chemical compounds of cocor bebek leaf that matched the molecular target based on the best ΔGbinding value, compound interactions and knowing the pharmacokinetic profile as cervical anticancer. The drug development method is carried out by in silico screening through molecular docking. Fourteen cocor bebek leaf compounds were identified using Swiss Target Prediction and KEGG Pathway to predict macromolecules and disease target pathways. The test compounds were prepared using MarvinSketch and VegaZZ software. Preparation of macromolecules using AutodockTools 1.5.6. Visualization results were observed with Discovery Studio Visualizer and PyMOL. The test compound with the best Gbinding value was analyzed for pharmacokinetic profiles with ADMETlab. The results showed that there were eight compounds with the best interactions, namely Bufalin, 1β-hydroxylbufalin, Bryophyllum B, Quercetin 3-O-α- L-rhamnopyranoside, 12β-hydroxylbufalin, Hellebrigenin and Myricitrin with macromolecular targets for cervical cancer including proteins erbB1, PARP-1, PI3K -α, Mtor and TNF-α. The highest ΔGbinding value was obtained by Bufalin with a value of -11,590(kcal/mol) at the PARP-1 target. Analysis of pharmacokinetic profiles obtained five compounds from cocor bebek leaves, namely Bufalin, 1β- hydroxylbufalin, Bryophyllum B, 12β-hydroxylbufalin and Hellebrigenin within the appropriate range of pharmacokinetic requirements. Keywords: Cervical cancer, bryophyllum pinnatum L., molecular docking, AutoDockTools 1.5.6 software.

Item Type:	Thesis (Skripsi)
Uncontrolled Keywords:	Cervical cancer, bryophyllum pinnatum L., molecular docking, AutoDockTools 1.5.6 software.
Subjects:	R Medicine > RS Pharmacy and materia medica
Divisions:	Fakultas Farmasi > Prodi S1 Farmasi
Depositing User:	Tifany Nur Arfiana
Date Deposited:	21 Jul 2022 04:00
Last Modified:	21 Jul 2022 04:00
URI:	http://repo.setiabudi.ac.id/id/eprint/4997

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