Studi Penambatan Molekuler dan Prediksi ADMET Senyawa Bioaktif Beberapa Jamu Indonesia terhadap SARS-CoV-2 Main Protease (Mpro)

Yasin, Sheniez Adhitya; Azzahra, Alya; Ramadhan, Norman Emil; Mylanda, Vega

doi:10.48177/bimfi.v7i2.45

Cited by 5 publications

(3 citation statements)

References 8 publications

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“…PubChem is a website that provides a database of chemical molecular structures. The structure of the ligand used as a comparison was obtained from a docking study conducted by Yasin et al (2020). Structure downloaded from PDB (Protein data bank) with ID: 6LU7.…”

Section: Methodsmentioning

confidence: 99%

Preliminary Study of The Structure of Hesperidin and Neohesperidin as a Potential Inhibitor of SARS-CoV-2 by using The DFT Method

Sulisti,

Sahiroh,

Rohman

et al. 2023

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The discovery of drugs as COVID-19 antivirals has been intensively carried out by researchers as an effort to reduce the number of victims of the COVID-19 pandemic in 2020. The discovery of main protease (Mpro) which plays a role in protein replication and transcription helped researchers identify virus inhibitors. This research has examined the potency of the bioflavonoid compounds hesperidin and the flavanon glycosides neohesperidin and their structural stability as potential inhibitors of SARS-CoV-2 by DFT computation. The first method used is the calculation of density functional theory (DFT) on hesperidin and neohesperidin molecules to optimize the geometry of the molecular structure, analysis of frontier molecular orbitals (FMO), chemical reactivity index, and map electrostatic potential (MEP).

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Section: Methodsmentioning

confidence: 99%

Preliminary Study of The Structure of Hesperidin and Neohesperidin as a Potential Inhibitor of SARS-CoV-2 by using The DFT Method

Sulisti,

Sahiroh,

Rohman

et al. 2023

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“…Docking results can be read in ".log" format on the notepad software. Other docking results are binding energy values stored in ".txt" format and non-covalent interactions of ligand-receptor complexes stored in ".yob" format (Yasin et al 2020).…”

Section: Validation and Molecular Docking Simulationmentioning

confidence: 99%

Red Betel Leaf Bioactive Compounds as ERα Receptor Inhibitors In Silico and MCF-7 Cell Anticancer In Vitro

Nursyarah,

Safithri,

Andrianto

2023

HAYATI J Biosci

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Cancer is one of the leading causes of death in the world. Excess endogenous estrogen is a risk factor for breast cancer. Red betel leaf herbal plants have been used as an alternative cervical and colon cancer treatment. This study aimed to obtain the active compounds that play a role in ERα receptor inhibitors in silico and to determine the anti-breast cancer cytotoxic activity of the extract and fraction of red betel leaf against MCF-7 cells. We use in silico research method using the YASARA Structure software with anti-breast cancer receptors, namely 3ERT, and in vitro using the MTT test on the anti-breast cancer cytotoxic activity of MCF-7 cells. There are 38 compounds that were obtained from the research. The results of the in silico test showed that the bioactive compound that played a role in inhibiting the ERα was 2-(4-Hydro xyphenyl)-2-phenyl-N(3,3-diphenylpropyl)-acetamide (44578655), a compound from water fraction, with an inhibition constant of 2.82 × 10-8 µM and Gibbs free energy of –10.2880 Kcal/mol. In vitro results showed that the best cell growth inhibition value was obtained from the n-hexane fraction at a concentration of 500 ppm of 73.42%. The conclusions of this study indicate that the bioactive compound of red betel leaf is water fraction is the best fraction inhibition. However, the hexane fraction proved to have cytotoxic activity against breast cancer MCF-7 cells.

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“…Ada 30.000 spesies tanaman obat di Indonesia dan sekitar 80.000 tanaman obat di seluruh dunia. (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).…”

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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Studi Penambatan Molekuler dan Prediksi ADMET Senyawa Bioaktif Beberapa Jamu Indonesia terhadap SARS-CoV-2 Main Protease (Mpro)

Cited by 5 publications

References 8 publications

Preliminary Study of The Structure of Hesperidin and Neohesperidin as a Potential Inhibitor of SARS-CoV-2 by using The DFT Method

Preliminary Study of The Structure of Hesperidin and Neohesperidin as a Potential Inhibitor of SARS-CoV-2 by using The DFT Method

Red Betel Leaf Bioactive Compounds as ERα Receptor Inhibitors In Silico and MCF-7 Cell Anticancer In Vitro

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

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