Skripsi

STUDI IN SILICO POTENSI SENYAWA DAUN OREGANO (Origanum vulgare L.) SEBAGAI AGEN ANTITUBERKULOSIS DENGAN PENDEKATAN NETWORK PHARMACOLOGY DAN MOLECULAR DOCKING

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Penilaian

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Tuberculosis is a contagious respiratory tract infection caused by Mycobacterium tuberculosis. This research utilized an in silico approach to predict the molecular potential of target compounds in oregano leaves (Origanum vulgare L.) for antituberculosis activity. The potential compounds in oregano leaves included phytol, carvacrol, γ-terpinene, p-cymene, and cyclotetradecane. The SwissADME database analyzed the druglikeness of oregano compounds were qualified Lipinski's rules. The pkCSM database displayed the ADMET profile of each compound. SuperPred, GeneCards, and DisGeNet identified target proteins that exhibited mutually sustainable proteins between oregano compounds and tuberculosis with the FunRich application. STRING and Cytoscape built protein-protein interaction (PPI) networks and predicted the top 10 hub genes. The ShinyGO database analyzed GO and KEGG enrichment. The selection of the top 5 hub genes included STAT3, HSP90AA1, HIF1A, mTOR, and HSP90AB1. The 3D structures of receptors were prepared using the Uniprot database, PDB, PDBsum, and the PyMOL application. Virtual screening of receptors and ligands was performed with the PyRx application. The docking method was internally validated with the original ligand and externally with the drug ligand obtained from the DrugBank database. The validation chosen was the one with the best binding affinity and RMSD value ≤2. Docking of the receptor with the test ligand was carried out using the same protocol as docking method validation. The results of complex docking for each receptor with the original ligand, drug ligand, and test ligand showed that those with the potential for activity or in the same binding pocket exhibited the same amino acid residue interactions as the original ligand and had a greater binding affinity. Namely, the phytol compound with a 1H2M receptor displayed a binding affinity value of -6.4

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Availability

Inventory Code	Barcode	Call Number	Location	Status
2407000832	T138867	T1388672024	Central Library (References)	Available but not for loan - Not for Loan

Detail Information

Series Title

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Call Number

T1388672024

Publisher

Inderalaya : Prodi Ilmu Farmasi, Fakultas Matematika dan Ilmu Pengetahuan Alam., 2024

Collation

xviii, 161 hlm.; ilus.; 29 cm.

Language

Indonesia

ISBN/ISSN

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Classification

582.120 7

Content Type

Text

Media Type

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Carrier Type

-

Edition

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Subject(s)

Tanaman obat
Prodi Ilmu Farmasi
Senyawa Daun Oregano

Specific Detail Info

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Statement of Responsibility

MI

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