ANALISIS SIFAT FISIKOKIMIA, FARMAKOKINETIK DAN TOKSIKOLOGI PADA PERICARPIUM PALA (Myristica fragransa) SECARA ARTIFICIAL INTELLIGENCE

Abdullah, Surya Sumantri; Putra, Purnawan Pontana; Antasionasti, Irma; Rundengan, Gerald; Suoth, Elly J.; Abdullah, Rezky Putri Indarwati; Abdullah, Fatamorgana

doi:10.35799/cp.14.2.2021.37112

Cited by 3 publications

(14 citation statements)

References 4 publications

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“…After all, it can determine the ability of these compounds to penetrate the brain and increase the pharmacological activity of drugs in the brain (Hartono et al, 2022). A compound is said to be non-toxic to the brain, namely if the blood-brain barrier value is > 0.3 because the compound can pass through the bloodbrain barrier and can be deposited in the brain so that it can affect the performance of the brain (Abdullah et al, 2021). If the blood-brain barrier value is < -1, it indicates that the compound cannot penetrate the blood-brain barrier so it is not toxic to the brain (Carpenter et al, 2014).…”

Section: Resultsmentioning

confidence: 99%

“…Based on the criteria of metabolic properties, all of the test compounds and comparisons of Pravastatin did not activate or inhibit the CYP2D6 enzyme except for the compound bergapten. Extract compounds that can inhibit these cytochromes have the potential for drug interactions, thereby reducing the effectiveness of the drug properties (Abdullah et al, 2021;Ashour et al, 2017). The existence of this can affect the catalysis of cholesterol synthesis so that cholesterol levels in the blood will decrease (Hartono et al, 2022).…”

Section: Resultsmentioning

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: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

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

Shofi

2022

jobe

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“…HIV (Human Immunodeficiency Virus) merupakan virus yang menginfeksi atau menyerang sel darah putih lebih spesifiknya adalah sel cluster of differentiation (CD4) dan mengakibatkan turunnya imunitas tubuh individu yang terinfeksi serta dapat menimbulkan infeksi oportunistik. Acquired Immuno-Deficiency Syndrome (AIDS) merupakan sekumpulan gejala yang menyebabkan menurunnya imunitas tubuh yang diakibatkan oleh virus HIV (Abdullah et al, 2021). Berdasarkan data dari Kementrian Kesehatan Republik Indonesia, jumlah kasus HIV yang tercatat hingga Maret 2021 sebanyak 427.201 orang (Kementrian Kesehatan Repulbik Indonesia, 2019).…”

Section: Pendahuluanunclassified

“…Sitokrom P450 merupakan enzim umumnya ada pada hati dan sangat penting bagi tubuh. Sitokrom P450 berfungsi untuk merubah senyawa obat aktif menjadi nonaktif dengan cara mengoksidasi (Abdullah et al, 2021). Adapun tiga senyawa, yaitu andrographoside, 14-deoxy-11,12didehydroandrographiside dan andrographiside yang akan dilakukan molecular dynamic tidak menghambat sitokrom CYP2D6, sehingga senyawa turunan tersebut dimetabolisme oleh enzim P450 (Tabel 5).…”

Section: Admet Predictionunclassified

“…Total klirens merupakan kombinasi dari klirens ginjal dan klirens hati. Nilai total klirens berkaitan dengan bioavailabilitas obat serta berguna untuk menentukan tingkat dosis dalam mencapai konsentrasi (Abdullah et al, 2021). Ekskresi nilai senyawa uji diprediksi, menggunakan deskriptor izin total (CLtot) dari pkCSMfarmakokinetik, berkisar antara 0.99 hingga 1.314 log ml/min/kg.…”

Section: Admet Predictionunclassified

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In Silico Study of Bioactive Compounds in Herba Sambiloto (Andrographis paniculata Burm. F. Nees) as HIV-1 Reverse Transcriptase Inhibitor

Prasetiyo,

Martati,

Saputra

2024

J Jamu Indo

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A medicinal plant known as sambiloto (Andrographis paniculata Burm. F. Nees) contains certain active compounds that potentially are anti-HIV. However, it is not yet known which compounds are involved in inhibiting HIV activity. This study aimed to identify potentially active compounds from the sambiloto plant that could inhibit the HIV-1 reverse transcriptase enzyme using the in-silico method. In silico methods that will be carried out are internal validation, molecular docking, ADMET prediction, and molecular dynamics. The molecular docking results showed that the five best compounds have potential as anti-HIV drugs compared to efavirenz with the rerank score -152.119 until -125.177 kcal/mol. In contrast, the rerank score of the comparison ligand is -94.7639 kcal/mol. The ADMET prediction showed that the selected compounds have a good pharmacokinetics profile and are nontoxic. The molecular dynamic results showed that deoxy-11,12-didehydroandrographiside and andropraphiside are stable and have potential as anti-HIV drugs with average RMSD values of 1.88 and 2.02 Å while the comparison ligand is 1.67 Å.

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IDENTIFICATION OF PHYSICOCHEMICAL PROPERTIES, PHARMACOKINETICS AND TOXICITY OF ACTIVE COMPOUNDS OF Kaempferia galanga RHIZOME

Muna

2024

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The Kencur plant has many benefits, is economically valuable, and is widely cultivated by the local community. The development of kencur compounds has not been carried out optimally because of the relatively high cost of identifying the content of each compound. This study aimed to determine the physiochemical properties of kencur compounds and their pharmacokinetics, as well as the toxicity of the herb kencur rhizome in silico. The method used in this study uses a Marvin sketch to draw the structure of the compound, which was then analyzed using Lipinski to determine its physico-chemical properties. Pharmacokinetic and toxicity analyses were performed using the pKCSM software. The results showed that all compounds followed Lipinski's rules; therefore, predictably, they could be developed into drug molecules from these compounds. In addition, all compounds had fairly high Water Solubility (log S). All HIA compounds were >90%, so they were well absorbed in the intestine and showed good permeability to CaCO-2 with a log Papp value of > 0.90. All the above compounds have low permeability to the skin due to the log Kp value > -2.5, so they are not suitable for transdermal preparations. Keywords: Physicochemistry, Pharmacokinetics, Toxicity, Kencur, In silico

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ANALISIS SIFAT FISIKOKIMIA, FARMAKOKINETIK DAN TOKSIKOLOGI PADA PERICARPIUM PALA (Myristica fragransa) SECARA ARTIFICIAL INTELLIGENCE

Cited by 3 publications

References 4 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

In Silico Study of Bioactive Compounds in Herba Sambiloto (Andrographis paniculata Burm. F. Nees) as HIV-1 Reverse Transcriptase Inhibitor

IDENTIFICATION OF PHYSICOCHEMICAL PROPERTIES, PHARMACOKINETICS AND TOXICITY OF ACTIVE COMPOUNDS OF Kaempferia galanga RHIZOME

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