STUDI MOLECULAR DOCKING  SENYAWA FLAVONOID HERBA KUMIS KUCING (Orthosiphon stamineus B.) PADA RESEPTOR α-GLUKOSIDASE SEBAGAI ANTIDIABETES TIPE 2

Sari, Indah Wulan; Junaidin, Junaidin; Pratiwi, Dina

doi:10.47653/farm.v7i2.194

Cited by 27 publications

(36 citation statements)

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“…This preparation step aimed to ensured that residues contained in ligands and enzymes did not interfere when the docking simulation was carried out, beside that also to ensured that the interactions that occurred were only between the ligands and enzymes. Addition of hydrogen atoms during preparation was also carried out to adjusted the docking atmosphere to approach pH 7 which was neutral [31]. Validation of molecular docking method was carried out using the redocking method, namely re-docking the ligand with the protein on the binding site used for the molecular docking process.…”

Section: Resultsmentioning

confidence: 99%

In Silico Study of 12 Phytosterol Compounds in Moringa (Moringa Oleifera Lamk.) Seed Oil on 5α-Reductase Enzyme Inhibition Activity as Anti-Alopecia

KORASSA

Saptarini²,

Mustarichie³

et al. 2022

Int J App Pharm

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Objective: This study aimed to determine the interaction of 12 phytosterol compounds in moringa seed oil to the 5α-reductase enzyme (PDB code: 7BW1) as anti-alopecia by in silico. Methods: The research was conducted using a molecular docking approach using autodock Tools 1.5.6. Data analysis was carried out by looked at the binding affinity values and inhibition constants (Ki) of 12 phytosterol compounds, as well as visualization of amino acid interactions using Biovia Discovery Studio 2021. Results: 12 Phytosterol compounds had the potential to be a candidate for anti-alopecia medicines based on in silico test simulations using auto dock with high binding affinity values in the range of-11.47 to-12.76 kcal/mol and stable inhibition constants in the range of 1.87. nM–4.30 nM involving hydrogen bonds with Arg179, Tyr178, Arg105, Arg114, Ser177, Tyr98, Glu57, and Tyr91 amino acids. Conclusion: Ergostadienol compound in moringa seed oil was predicted to be a better anti-alopecia on the inhibition of 5α-reductase enzyme with binding energy value was-11.60 kcal/mol, inhibition constant was 3.17 nM and interaction of amino acid residues on the inhibition of 5α-reductase enzyme was similar with native finasteride ligands namely Glu57 and Tyr91.

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Section: Resultsmentioning

confidence: 99%

In Silico Study of 12 Phytosterol Compounds in Moringa (Moringa Oleifera Lamk.) Seed Oil on 5α-Reductase Enzyme Inhibition Activity as Anti-Alopecia

KORASSA

Saptarini²,

Mustarichie³

et al. 2022

Int J App Pharm

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“…Protein 4KL9 dan 4KM2 dipreparasi menggunakan Autodock untuk dilakukan delete water. Molekul air pada protein dihilangkan karena saat proses docking, dimungkinkan air akan berikatan dengan ligan membentuk ikatan hidrogen dan dapat mengganggu terikatnya molekul ketika proses docking (Sari et al, 2020). Pada penelitian dari Maulidia (2021) menjelaskan bahwa penambahan hidrogen pada saat preparasi protein dilakukan dengan pertimbangan model hidrogen tiap residu.…”

Section: Pendahuluanunclassified

Studi In Silico Kandungan Senyawa Daun Srikaya (Annona squamosa L.)Terhadap Protein Dihydrofolate Reductase Pada Mycobacterium tuberculosis

Endriyatno

Walid

2022

Pharmacon

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Tuberculosis is caused by the Mycobacterium tuberculosis. Tuberculosis is one of the problems in the world, especially the problem of resistance which requires the search for new alternative drugs, one of which is from natural compounds.In silico studies with molecular docking method can be used as a preliminary test to assess the potency of a natural compound. In this study, the target proteins were Dihydrofolate Reductase: 4KL9 and 4KM2 with the original P33 and ATR ligands on Mycobacterium tuberculosis. Dihydrofolate reductase is a protein that has an important role in nucleotide biosynthesis, and has become a target for antibacterial drugs. The natural compounds tested were anonaine, asimilobine, and corypalmine contained in soursop leaves. The molecular docking results showed that the three compounds had docking score, especially for the 4KL9 target protein, which was lower than the original ligand. A lower value means that the binding of the ligand and target protein is stronger than that of the native ligand. The three compound ligands on the target protein 4KM2 have a higher docking score than the original ligand, meaning that the binding of the three ligands is not as strong as the original ligand, but the values are not far apart. In addition, there are similar residues involved from the original ligand and the ligands of the three compounds to the target protein. Therefore, it can be concluded based on an in silico study of the content of anonaine, asimilobine, and corypalmine compounds that may have antituberculosis activity.

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“…Hasil overlay (Gambar 8) menunjukkan bahwa pose pengikatan antara redocked ligand dengan masing-masing ligan bawaan terlihat sangat mirip, dengan nilai root mean square deviation (RMSD) masing-masing sebesar 1.67 dan 1.57. Nilai RMSD ≤ 2 tersebut menunjukkan bahwa protokol yang digunakan pada prosedur redocking telah memenuhi persyaratan protokol docking yang baik dan dapat dipercaya, sehingga dapat digunakan untuk proses docking ligan uji lainnya [34] .…”

Section: Hasil Dan Diskusiunclassified

Sintesis, Karakterisasi Struktur, dan Kajian Molecular Docking Senyawa Turunan 4’-Metoksi Flavonol sebagai Antagonis Reseptor Estrogen Alpha (ER-a) pada Kanker Payudara

Ikhtiarudin¹,

Dona²,

Frimayanti³

et al. 2022

J.Ris.Kim.

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A long period of drug administration in breast cancer chemotherapy can cause various side effects. These situations encourage researchers to search for and develop alternative anticancer drugs through various approaches. This study aimed to synthesize a flavonol derivative (TF4) and to study the interactions of the synthesized compound with ER-α as one of the targeted receptors in breast cancer treatment. The synthesis was carried out using the stirring method and the study of interactions of TF4 with ER-α was performed through molecular docking against ER-α crystal structures bound to an antagonist (PDB ID: 3ERT) and agonist (PDB ID: 1A52). The synthesis of TF4 produced crude product in 58 % yield and pure product in 6 % yield. The structure of TF4 was confirmed by spectroscopic analyses including UV, FT-IR, 1D, and 2D NMR. The docking results showed that the TF4 does not form any conventional hydrogen bond with ER-α. However, it can form carbon-hydrogen (C--H) bonds and van der Walls interactions with several important residues on the active site of ER-α. In addition, the binding free energy values of TF4 (-9.14 and -9.50 kcal/mol) are more negative than estradiol (E2) as one of the natural ligands for ER-α. Thus, it can be estimated that TF4 can be bounded easier on the active site of ER-α than its natural ligand. It may presume that it can act as an estrogen antagonist because of the similarity in interactions and binding poses compared to TAM, TOR, dan 4-OHT as reference drug molecules.

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STUDI MOLECULAR DOCKING SENYAWA FLAVONOID HERBA KUMIS KUCING (Orthosiphon stamineus B.) PADA RESEPTOR α-GLUKOSIDASE SEBAGAI ANTIDIABETES TIPE 2

Cited by 27 publications

References 0 publications

In Silico Study of 12 Phytosterol Compounds in Moringa (Moringa Oleifera Lamk.) Seed Oil on 5α-Reductase Enzyme Inhibition Activity as Anti-Alopecia

In Silico Study of 12 Phytosterol Compounds in Moringa (Moringa Oleifera Lamk.) Seed Oil on 5α-Reductase Enzyme Inhibition Activity as Anti-Alopecia

Studi In Silico Kandungan Senyawa Daun Srikaya (Annona squamosa L.)Terhadap Protein Dihydrofolate Reductase Pada Mycobacterium tuberculosis

Sintesis, Karakterisasi Struktur, dan Kajian Molecular Docking Senyawa Turunan 4’-Metoksi Flavonol sebagai Antagonis Reseptor Estrogen Alpha (ER-a) pada Kanker Payudara

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