STUDI IN SILICO SENYAWA KUARSETIN DAUN KENCANA UNGU (Ruellia tuberosa L.) SEBAGAI AGEN ANTIKANKER PAYUDARA

Shofi, Muh.

doi:10.56399/jst.v2i1.13

Cited by 8 publications

(12 citation statements)

References 15 publications

(13 reference statements)

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“…The phenolic compounds of figs and the control compounds resulting from the optimization were then docked on the proteins that had their native ligands removed using the PyRx program. The analysis results show the lowest conformational binding energy to bind to the target protein (Shofi, 2021b).…”

Section: Receptor-ligan Dockingmentioning

confidence: 99%

“…The process of changing the structure of chemical compounds can reduce the risk of side effects from drug use (Pagadala et al, 2017).. One of the methods that can be chosen is to use a computational chemistry method, namely molecular docking. This method is a preliminary study that aims to improve research accuracy so that it can save energy, time, and costs (Putri, 2019;Shofi, 2021b).…”

Section: Introductionmentioning

confidence: 99%

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Activity of Phenolic Compounds in Figs (Ficus carica L.) as Antihyperlipidemic through in Silico Study

Shofi

2022

jobe

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<p>Figs (Ficus carica L.) belongs to family Moraceae which contains a lot of phenolic compounds that have an antihyperlipidemic effect. However, the phenolic compounds of figs have not been intensively studied. The purpose of this study was to determine the activity of phenolic compounds in figs as antihyperlipidemic in inhibiting the work of the HMG-CoA reductase enzyme. This research uses an experimental technique with the in silico method. The in-silico method was performed to predict the physicochemical, pharmacokinetic, toxicity, and molecular docking properties by comparing the phenolic compounds in figs and Pravastatin with the HMG-CoA reductase receptor. Rutaretin, Pimpinellin dan Seselin has the highest affinity values, met the physicochemical, pharmacokinetic, and toxicity parameters compared to Psoralen, 8-Methoxypsoralen, Angelicin, Bergapten and Pravastatin control compounds. The presence of this binding enzyme was able to inhibit the work activity of HMG-CoA reductase with amino acid residues Cys526, Gln814, Ile536, Leu811, Ile762, Pro813, Ala763, Ala556, Val538, Pro535, Tyr533, Met534, Gly765, Tyr517, Val522, Cys527. These results suggest that phenolic compounds Rutaretin, Pimpinellin, and Seselin in figs could be an antihyperlipidemic on inhibiting the action of HMG-CoA reductase enzyme.</p>

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Section: Receptor-ligan Dockingmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Activity of Phenolic Compounds in Figs (Ficus carica L.) as Antihyperlipidemic through in Silico Study

Shofi

2022

jobe

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“…Salah satu cara untuk menemukan kandidat obat adalah dengan menggunakan in silico atau teknologi pemodelan senyawa yang terkait dengan protein target (Tallei et al, 2020). Metode permodelan sendiri merupakan metode yang menggunakan program tertentu untuk mendekatkan kondisi atau situasi nyata dengan simulasi komputer, tujuannya untuk meningkatkan efisiensi proses simulasi dan perhitungan dalam desain obat (Shofi, 2021). Istilah in silico, yang mirip dengan in vitro dan in vivo, mengacu pada penggunaan informatika dalam penelitian penemuan obat, karena diketahui sangat memakan waktu dan mahal, sehingga tren pemodelan molekul (desain obat) menggunakan in silico telah banyak dikembangkan saat ini untuk memprediksi kandidat obat (Shofi, 2021).…”

Section: Pendahuluanunclassified

“…Metode permodelan sendiri merupakan metode yang menggunakan program tertentu untuk mendekatkan kondisi atau situasi nyata dengan simulasi komputer, tujuannya untuk meningkatkan efisiensi proses simulasi dan perhitungan dalam desain obat (Shofi, 2021). Istilah in silico, yang mirip dengan in vitro dan in vivo, mengacu pada penggunaan informatika dalam penelitian penemuan obat, karena diketahui sangat memakan waktu dan mahal, sehingga tren pemodelan molekul (desain obat) menggunakan in silico telah banyak dikembangkan saat ini untuk memprediksi kandidat obat (Shofi, 2021). Salah salat satu bagian tumbuhan yang dapat dijadikan kandidat obat yaitu biji trembesi yang mengandung senyawa ɑ-spinasterol (Vinodhini & Rajeswari, 2018).…”

Section: Pendahuluanunclassified

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Analysis of a-spinasterol Compounds in Trembesi Seeds (Samanea saman (jacq.) Merr) Against Inhibition of 3C-like Protease SARS-CoV-2 Through In Silico Test

Shofi

2022

Jurnal Sintesis

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Coronavirus Disease 2019 or known as COVID-19 is caused by the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2). In the virus, there is 3C-like Protease which is a non-structural protein in SARS-CoV-2. These proteins are responsible for the process of translation and viral replication. alpha -spinasterol is a sterol compound in trembesi seeds (Samanea saman (jacq.) Merr) which functions to increase immunity. The purpose of this study was to determine the potential of the alpha-spinasterol compound in trembesi seeds (Samanea saman (jacq.) Merr) as an inhibitor of the 3C-like Protease SARS-CoV-2 with PDB ID: 6M2N using the in silico test. The type of research in this research is computer-based experimental research using in silico tests or molecular docking. The working procedure in this study is molecular docking by comparing the alpha-spinasterol compound in trembesi seeds (Samanea saman (jacq.) Merr) and the comparison compound lopinavir with a protein target of 3C-like Protease SARS-CoV-2 and predicting its physicochemical properties. The results of the in silico test showed that the free bond energy was -8.4 kcal/mol and smaller than the comparison compound lopinavir (-8.2 kcal/mol). The amino acid residues in alpha-spinasterol are Asn203, Gly109, Pro108, Gln107, Gln110, Pro293, and Leu202 which have similar acid residues to lopinavir on compound binding to the 3CL-like Protease from SARS-CoV-2. Meanwhile, based on the Lipinski Rule of Five law, the alpha spinasterol compound still meets the requirements if it will be used as a new drug compound so that alternative drugs can be used to replace lopinavir

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A Network Pharmacology of Brotowali (Tinospora cordifolia) on Immunity Cases

Susanto,

Jamil,

Muchlisin

et al. 2023

planar

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COVID-19 is a disease outbreak related to the human immune system. The process of spreading very quickly makes this outbreak a dangerous pandemic. COVID-19 cases in 2020 in Indonesia, positive cases were reaching 1,089,308 people with a death rate of 20,277 people as of 2 February 2021. Efforts are being made to reduce and prevent virus transmission by boosting the immune system using an immunomodulator. Based on the literature studies that have been conducted, several Indonesian local plants have potential as immunomodulator. The in silico test was carried out because the computer simulation method has scientific validity, is relatively new, and has a high level of accuracy. This study aims to determine the protein network associated with the body's immune system, which is activated due to the administration of Brotowali (Tinospora Cordifolia). The research method used is exploratory descriptive with in silico analysis using a computational model with online databases, including KNApSAck, Dr. Duke, Pubchem, SwissADME, SwissTargetPrediction, Venny, StringDB, and KEGG. Based on the results of pharmacological network analysis, T. Cordifolia contains 33 secondary metabolites, 25 of which have high bioavailability. Proteins associated with T. cordifolia contain 640 compounds, and those related to immunomodulators contain 1380 proteins. The intersection results obtained 191 proteins predicted to interact with T. cordifolia and are related to immunomodulators. Based on KEGG Pathway analysis, there are five critical pathways in the immunomodulatory system, namely Th17 cell differentiation, IL-17 signaling pathway, T cell receptor signaling pathway, Fc epsilon RI signaling pathway, and TNF signaling pathway. 1-hydroxy-2-methyl-anthraquinone can be an immunomodulator because it interacts with five critical pathways in the immunomodulator system.

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STUDI IN SILICO SENYAWA KUARSETIN DAUN KENCANA UNGU (Ruellia tuberosa L.) SEBAGAI AGEN ANTIKANKER PAYUDARA

Cited by 8 publications

References 15 publications

Activity of Phenolic Compounds in Figs (Ficus carica L.) as Antihyperlipidemic through in Silico Study

Activity of Phenolic Compounds in Figs (Ficus carica L.) as Antihyperlipidemic through in Silico Study

Analysis of a-spinasterol Compounds in Trembesi Seeds (Samanea saman (jacq.) Merr) Against Inhibition of 3C-like Protease SARS-CoV-2 Through In Silico Test

A Network Pharmacology of Brotowali (Tinospora cordifolia) on Immunity Cases

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