UJI AKTIVITAS ANTI TUBERKULOSIS TURUNAN ESTER ANDROGRAFOLID SECARA IN SILICO

HERMA KARIMATUN NA’IMAH, - (2024) UJI AKTIVITAS ANTI TUBERKULOSIS TURUNAN ESTER ANDROGRAFOLID SECARA IN SILICO. Skripsi thesis, Sekolah Tinggi Farmasi Indonesia.

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Abstract

Aktivitas anti tuberkulosis dari turunan ester andrografolid diuji melalui pendekatan in silico untuk mengidentifikasi senyawa yang lebih efektif dalam terapi tuberkulosis. Andrografolid, senyawa aktif dari Andrographis paniculata, memiliki berbagai aktivitas farmakologis, namun penggunaannya dalam pengobatan tuberkulosis yang disebabkan oleh Mycobacterium tuberculosis belum dieksplorasi secara mendalam. Penelitian ini memetakan konformasi ligand turunan andrografolid, termasuk acetyl, triacetyl, dan diacetyl andrografolid, menggunakan MarvinSketch untuk menghasilkan sepuluh konformasi berbeda. Simulasi molecular docking dilakukan dengan YASARA dan PLANTS untuk menilai interaksi antara turunan andrografolid dan target protein TB. Validitas hasil docking diukur berdasarkan RMSD (Root Mean Square Deviation), dengan RMSD kurang dari dua menunjukkan interaksi yang valid. Hasil docking menunjukkan bahwa diacetyl andrographolide menunjukkan potensi signifikan, terutama dalam menghambat enzim enoyl-acyl carrier proteinreductase dengan kode pdb 2X23, yang penting dalam biosintesis asam mikolat pada Mycobacterium tuberculosis. Derivat lainnya menunjukkan potensi yang lebih rendah. Visualisasi interaksi molekuler menggunakan LigPlot memetakan interaksi hidrofobik dan ikatan hidrogen antara ligand dan protein target. ----- and hydrogen bonding interactions between the ligand and the target protein. The anti-tuberculosis activity of andrografolid ester derivatives was tested through an in silico approach to identify more effective compounds in tuberculosis therapy. Andrografolid, the active compound from Andrographis paniculata, has various pharmacological activities, but its use in the treatment of tuberculosis caused by Mycobacterium tuberculosis has not been explored in depth. This study mapped the conformations of andrografolid-derived ligands, including acetyl, triacetyl, and diacetyl andrografolid, using MarvinSketch to generate ten different conformations. Molecular docking simulations were performed with YASARA and PLANTS to assessthe interaction between andrografolid derivatives and TB protein targets. The validity of the docking results was measured based on RMSD (Root Mean Square Deviation), with RMSD less than two indicating a valid interaction. The docking results showed that diacetyl andrographolide showed significant potency, especially in inhibiting the enzyme enoyl-acyl carrier protein reductase with the code pdb 2X23, which is important in the biosynthesis of mycolic acid in Mycobacterium tuberculosis. Other derivatives showed lower potency. Visualization of molecular interactions using LigPlot mapped the hydrophobic

Item Type:	Thesis (Skripsi)
Uncontrolled Keywords:	Andrografolid, Tuberkulosis, Mycobacterium tuberculosis, In silico, Molecular docking ------ Andrographolide, Tuberculosis, Mycobacterium tuberculosis, In silico, Molecular docking.
Subjects:	Q Science > Q Science (General) Q Science > QD Chemistry
Divisions:	Program Studi S1 Farmasi
Depositing User:	pustakawan - -
Date Deposited:	28 Aug 2024 03:37
Last Modified:	28 Aug 2024 03:37
URI:	http://repository.stfi.ac.id/id/eprint/1089

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