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

MAHARANI, SHILVIA and Syarif, Nirwan and Shiyan, Shaum (2024) STUDI IN SILICO POTENSI SENYAWA DAUN OREGANO (Origanum vulgare L.) SEBAGAI AGEN ANTITUBERKULOSIS DENGAN PENDEKATAN NETWORK PHARMACOLOGY DAN MOLECULAR DOCKING. Undergraduate thesis, Sriwijaya University.

[thumbnail of RAMA_48201_08061382025101.pdf] Text
RAMA_48201_08061382025101.pdf - Accepted Version
Restricted to Repository staff only
Available under License Creative Commons Public Domain Dedication.
Download (8MB) | Request a copy
[thumbnail of RAMA_48201_08061382025101_TURNITIN.pdf] Text
RAMA_48201_08061382025101_TURNITIN.pdf - Accepted Version
Restricted to Repository staff only
Available under License Creative Commons Public Domain Dedication.
Download (10MB) | Request a copy
[thumbnail of RAMA_48201_08061382025101_0001107001_0028058601_01_front_ref.pdf] Text
RAMA_48201_08061382025101_0001107001_0028058601_01_front_ref.pdf - Accepted Version
Available under License Creative Commons Public Domain Dedication.
Download (1MB)
[thumbnail of RAMA_48201_08061382025101_0001107001_0028058601_02.pdf] Text
RAMA_48201_08061382025101_0001107001_0028058601_02.pdf - Accepted Version
Restricted to Repository staff only
Available under License Creative Commons Public Domain Dedication.
Download (445kB) | Request a copy
[thumbnail of RAMA_48201_08061382025101_0001107001_0028058601_03.pdf] Text
RAMA_48201_08061382025101_0001107001_0028058601_03.pdf - Accepted Version
Restricted to Repository staff only
Available under License Creative Commons Public Domain Dedication.
Download (210kB) | Request a copy
[thumbnail of RAMA_48201_08061382025101_0001107001_0028058601_04.pdf] Text
RAMA_48201_08061382025101_0001107001_0028058601_04.pdf - Accepted Version
Restricted to Repository staff only
Available under License Creative Commons Public Domain Dedication.
Download (3MB) | Request a copy
[thumbnail of RAMA_48201_08061382025101_0001107001_0028058601_05.pdf] Text
RAMA_48201_08061382025101_0001107001_0028058601_05.pdf - Accepted Version
Restricted to Repository staff only
Available under License Creative Commons Public Domain Dedication.
Download (72kB) | Request a copy
[thumbnail of RAMA_48201_08061382025101_0001107001_0028058601_06_ref.pdf] Text
RAMA_48201_08061382025101_0001107001_0028058601_06_ref.pdf - Bibliography
Restricted to Repository staff only
Available under License Creative Commons Public Domain Dedication.
Download (204kB) | Request a copy
[thumbnail of RAMA_48201_08061382025101_0001107001_0028058601_07_lamp.pdf] Text
RAMA_48201_08061382025101_0001107001_0028058601_07_lamp.pdf - Accepted Version
Restricted to Repository staff only
Available under License Creative Commons Public Domain Dedication.
Download (4MB) | Request a copy

Abstract

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

Item Type: Thesis (Undergraduate)
Subjects: R Medicine > RM Therapeutics. Pharmacology > RM265-267 Antibiotic therapy. Antibiotics
R Medicine > RM Therapeutics. Pharmacology > RM300-666 Drugs and their actions
R Medicine > RS Pharmacy and materia medica > RS192-199 Pharmaceutical technology
R Medicine > RS Pharmacy and materia medica > RS400-431 Pharmaceutical chemistry
Divisions: 08-Faculty of Mathematics and Natural Science > 48201-Pharmacy (S1)
Depositing User: Shilvia maharani
Date Deposited: 19 Jan 2024 04:01
Last Modified: 19 Jan 2024 04:01
URI: http://repository.unsri.ac.id/id/eprint/138867

Actions (login required)

View Item View Item