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UJI IN-SILICO SENYAWA TURUNAN KURKUMINOID SEBAGAI INHIBITOR BRUTON TYROSINE KINASE PADA LEUKIMIA LIMFOSITIK KRONIS Mulki Irpani, Abdul; Ilham Bintang, Muhamad; Putriyanti, Al-fira; Adinda, Deistha; Japar Sodik, Jajang
Jurnal Kesehatan Bakti Tunas Husada: Jurnal Ilmu-ilmu Keperawatan, Analis Kesehatan dan Farmasi Vol. 25 No. 1 (2025): Jurnal Kesehatan Bakti Tunas Husada Volume 25 Nomor 1 Tahun 2025
Publisher : LPPM Universitas Bakti Tunas Husada

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.36465/jkbth.v25i1.1496

Abstract

Leukemia is a blood cancer that occurs due to abnormal blood cell growth, especially white blood cells in the bone marrow. Research shows that curcumin is proven to be effective in inhibiting the activity of the NF-κB transcription factor which is often involved in the proliferation of cancer cells. This study aims to determine the potential of natural curcuminoid compounds against specific blood cancers, namely chronic lymphocytic leukemia. Through in-silico testing of curcuminoid derivative compounds against the Bruton Tyrosine Kinase protein target which plays a role in the pathophysiological process of chronic lymphocytic leukemia. The results of docking the test ligand molecule on the Tyrosine-protein kinase BTK enzyme, the native ligand has the lowest binding energy value (ΔG) of -12.04 kcal/mol with an inhibition constant (KI) of 1.49 nM. As a comparison drug, imatinib showed ΔG -11.05 kcal/mol with a KI of 7.88 nM. Test ligands s02, s05, and s08. Ligand s02 showed a ΔG of -9.43 kcal/mol with a KI of 123.19 nM, while s05 had a ΔG of -9.09 kcal/mol with a KI of 218.10 nM. Meanwhile, s08 recorded a ΔG of -9.33 kcal/mol and a KI of 143.83 nM. Although the affinity values of the three test ligands were lower than those of the natural ligands, they had the potential to bind to the target enzyme. Based on the interaction analysis, it was seen that s05 had the potential for competitive inhibition, while s02 and s08 showed lower interaction stability compared to imatinib. This indicates that s05 has the greatest potential as a potential inhibitor of the BTK enzyme compared to other test ligands.
UJI IN-SILICO SENYAWA TURUNAN KURKUMINOID SEBAGAI INHIBITOR BRUTON TYROSINE KINASE PADA LEUKIMIA LIMFOSITIK KRONIS Mulki Irpani, Abdul; Ilham Bintang, Muhamad; Putriyanti, Al-fira; Adinda, Deistha; Japar Sodik, Jajang
Jurnal Kesehatan Bakti Tunas Husada: Jurnal Ilmu-ilmu Keperawatan, Analis Kesehatan dan Farmasi Vol 25 No 1 (2025): Jurnal Kesehatan Bakti Tunas Husada Volume 25 Nomor 1 Tahun 2025
Publisher : LPPM Universitas Bakti Tunas Husada

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.36465/jkbth.v25i1.1496

Abstract

Leukemia is a blood cancer that occurs due to abnormal blood cell growth, especially white blood cells in the bone marrow. Research shows that curcumin is proven to be effective in inhibiting the activity of the NF-κB transcription factor which is often involved in the proliferation of cancer cells. This study aims to determine the potential of natural curcuminoid compounds against specific blood cancers, namely chronic lymphocytic leukemia. Through in-silico testing of curcuminoid derivative compounds against the Bruton Tyrosine Kinase protein target which plays a role in the pathophysiological process of chronic lymphocytic leukemia. The results of docking the test ligand molecule on the Tyrosine-protein kinase BTK enzyme, the native ligand has the lowest binding energy value (ΔG) of -12.04 kcal/mol with an inhibition constant (KI) of 1.49 nM. As a comparison drug, imatinib showed ΔG -11.05 kcal/mol with a KI of 7.88 nM. Test ligands s02, s05, and s08. Ligand s02 showed a ΔG of -9.43 kcal/mol with a KI of 123.19 nM, while s05 had a ΔG of -9.09 kcal/mol with a KI of 218.10 nM. Meanwhile, s08 recorded a ΔG of -9.33 kcal/mol and a KI of 143.83 nM. Although the affinity values of the three test ligands were lower than those of the natural ligands, they had the potential to bind to the target enzyme. Based on the interaction analysis, it was seen that s05 had the potential for competitive inhibition, while s02 and s08 showed lower interaction stability compared to imatinib. This indicates that s05 has the greatest potential as a potential inhibitor of the BTK enzyme compared to other test ligands.
Studi Penambatan Molekul Senyawa Turunan Kurkuminoid Terhadap Enzim Penicillin Binding Protein 2A Pada Bakteri MRSA Mulki Irpani, Abdul; Indra Dinata, Deden
JURNAL FARMASI GALENIKA Vol 10 No 3 (2023): Jurnal Farmasi Galenika Vol 10 No 3
Publisher : Universitas Bhakti Kencana

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.70410/jfg.v10i3.322

Abstract

Methicillin-resistant Staphylococcus aureus (MRSA) is a bacterium that is resistant to ?-lactam antibiotics such as methicillins, a clinical problem that continues to affect the entire world. Resistance occurs as a result of the structural modification of Penicillin Binding Protein Penicilin Binding (PBP) MRSA. An organic active compound with antibacterial properties has sparked public interest, one of which is curcumin, which is known to have powerful antibacteric potential and can damage bacterial membranes. The aim of this study is to identify a compound of curcuminoid derivatives that could potentially be an antibacterial drug candidate for MRSA with in silico studies using molecular docking methods. The results obtained curcumin compounds have a free-binding energy of -5,56 kcal/mol, de-methoxy curcumine -6,25 kcal /mol and bis-demethoxy curcumin -6,24 kkal /mol. The interactions formed indicate the affinity of binding, from the data obtained all ligans possess good affinities even though the value of free-binding energy is lower than natural ligans.