SKRINING VIRTUAL SENYAWA AKTIF ASAM JAWA (Tamarindus indica L.) TERHADAP SELEKTIF INHIBITOR SIKLOOKSIGENASE-2

Suherman, Meilia; Prasetiawati, Riska; Ramdani, Dani

doi:10.52434/jfb.v11i2.879

Cited by 7 publications

(6 citation statements)

References 3 publications

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“…The compound's solubility in fat/water is shown by the log P value. The chemical is considered to be more hydrophobic the higher the log P value [21]. According to the analysis's findings, every test compound followed Lipinski's rule of five, and the complete data results are available in the supplementary file (S2).…”

Section: Discussionmentioning

confidence: 99%

In Silico Study of Yodium Leaf (Jatropha Multifida Linn) Active Compound as Antibiotic for Diabetic Wounds

et al. 2022

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Objective: In this study, an in silico test of 13 active compounds of leaf Jatropha multifida Linn. was carried out against the gyrase receptor (PDB ID: 2XCT). Methods: The methods include molecular docking, ADMET prediction, and a review of Lipinski's Rule of Five. Results: Molecular docking simulation results obtained three test compounds with free energy of binding (∆G) and inhibition constants (Ki) at active site A, which are lower than the comparison compound, ciprofloxacin (∆G-5.41 kcal/mol). The three compounds are C2 (multidione), C5 (citlalitrione), and C6 (cleomiscosin A) which have ΔG of-6.00,-6.90, and-5.56 kcal/mol. Based on ADMET prediction, compound C5 has better pharmacokinetics, pharmacodynamics, and toxic activities compared to ciprofloxacin. Conclusion: Therefore, C5 is the best active compound from J. multifida, which can be used as a candidate for new antibiotics in the treatment of diabetic wounds.

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Section: Discussionmentioning

confidence: 99%

In Silico Study of Yodium Leaf (Jatropha Multifida Linn) Active Compound as Antibiotic for Diabetic Wounds

et al. 2022

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“…Nilai BBB < 0.1 menunjukkan senyawa memiliki daya penetrasi SSP yang rendah, nilai BBB sebesar 0,1-2 menunjukkan senyawa memiliki daya penetrasi SPP yang sedang, dan BBB > 2 menunjukkan daya penetrasi yang tinggi. 23 Dari hasil prediksi yang didapatkan, 4 senyawa memiliki daya penetrasi SSP yang rendah, 1 senyawa memiliki daya penetrasi SPP yang sedang sedangkan 5 senyawa lainnya memiliki daya penetrasi yang tinggi.…”

Section: Metodeunclassified

Studi In Silico Senyawa Bioaktif Buah Lada Hitam (Piper nigrum L.) sebagai Inhibitor Enzim Asetilkolinesterase (AChE) pada Penyakit Alzheimer

Fakhirah,

Banowati,

Nurjanah

et al. 2023

ijbp

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Alzheimer adalah penyakit neurodegeneratif yang ditandai dengan penurunan daya ingat, kemampuan bahasa, dan kemampuan kognitif lain yang disebabkan oleh inaktivasi asetilkolin oleh asetilkolinesterase (AChE). Senyawa yang memiliki aktivitas penghambatan asetilkolinesterase (AChE) adalah target kunci dalam pengobatan alzheimer. Pada penelitian ini, studi in silico dilakukan terhadap senyawa dalam Buah Lada Hitam (Piper nigrum L.) untuk mengetahui apakah senyawa tersebut dapat dijadikan sebagai kandidat obat dalam pengobatan Alzheimer menggunakan metode Lipinski’s Rule of Five, penentuan ADMET, preparasi struktur, dan penambatan molekuler. Pengujian dilakukan dengan perangkat lunak LigandScout untuk melakukan pemodelan farmakofor, BIOVIA Discovery Studio 2021 untuk preparasi ligan alami dan reseptor target serta untuk visualisasi hasil penambatan molekuler, Chemdraw 22.0.0 64-bit untuk menggambar struktur senyawa yang diujikan, Chem3D 22.0.0 64-bit untuk meminimalkan energinya, dan Aplikasi AutoDockTools-1.5.7 untuk melakukan analisis penambatan molekuler. Dari hasil analisis sepuluh senyawa uji yaitu, Piperin, Piperidin, Chavicine, Alpha-phellandrene, Caryophyllene, Ethoxyallene, Limonene, Quercetin, Eugenol, Kaempferol, dan dengan menggunakan Donepezil sebagai senyawa pembanding, senyawa Limonene merupakan kandidat obat yang paling baik karena memiliki nilai energi ikatan dan konstanta inhibisi berturut-turut sebesar -11.07 kkal/mol dan 5.40 nM dengan ikatan hidrogen yang terjadi pada residu asam amino PHE295 dan SER293.

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“…(Yasin et al, 2020). Di Indonesia, daun asam jawa (Tamarindus indica L.) mudah ditemukan karena tanaman ini banyak dibudidayakan di negara tropis (Suherman et al, 2020). Daun asam jawa memiliki potensi sebagai alternatif pengobatan untuk diabetes mellitus tipe 2 (Lahamado et al, 2017).…”

Section: International Diabetes Federationunclassified

STUDI IN SILICO SENYAWA AKTIF ASAM JAWA (Tamarindus indica L.) SEBAGAI ANTIDIABETES MELALUI INHIBISI PROTEIN TYROSINE PHOSPHATASE

Pamungkas,

Manalu

2023

JIIS

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Tamarind leaves (Tamarindus indica L.) are widely cultivated in tropical countries, including Indonesia. Empirically, tamarind leaves are known to have anti-diabetic properties. In this study, an in-silico method was used to test the active compounds found in tamarind leaves (Tamarindus indica L.) as anti-diabetic agents through docking score analysis. The target protein used was Protein Tyrosine Phosphatase (5JNT) which is related to insulin resistance. Glimepiride and native ligand 5JNT were used as reference ligands, while the active compounds of tamarind leaves (Tamarindus indica L.) were used as the test ligands. There were 12 active compounds tested for drug-like properties based on the Lipinski Rule of Five, and 12 compounds met the criteria which were then tested through molecular docking using the PLANTS software. Based on the docking results, there were four compounds that had potential as anti-diabetic agents, namely linalool anthranilate, hexadecanol, pentadecanol, and benzyl benzoate, with docking scores of -85.889, -84.23032, -83.12325, and -81.54821 respectively. Although the docking scores of these compounds exceeded the score of the native ligand 5JNT, they did not exceed the score of the reference ligand glimepiride.

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SKRINING VIRTUAL SENYAWA AKTIF ASAM JAWA (Tamarindus indica L.) TERHADAP SELEKTIF INHIBITOR SIKLOOKSIGENASE-2

Cited by 7 publications

References 3 publications

In Silico Study of Yodium Leaf (Jatropha Multifida Linn) Active Compound as Antibiotic for Diabetic Wounds

In Silico Study of Yodium Leaf (Jatropha Multifida Linn) Active Compound as Antibiotic for Diabetic Wounds

Studi In Silico Senyawa Bioaktif Buah Lada Hitam (Piper nigrum L.) sebagai Inhibitor Enzim Asetilkolinesterase (AChE) pada Penyakit Alzheimer

STUDI IN SILICO SENYAWA AKTIF ASAM JAWA (Tamarindus indica L.) SEBAGAI ANTIDIABETES MELALUI INHIBISI PROTEIN TYROSINE PHOSPHATASE

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