Molecular Docking Senyawa Xanton, Benzofenon, Dan Triterpenoid Sebagai Antidiabetes Dari Ekstrak Tumbuhan Garcinia Cowa

Hartanti, Intan R; Putri, Annisa; AS, N. N. Auliya; Triadenda, A. L.; Laelasari, Eli; Suhandi, Cecep; Muchtaridi, Muchtaridi

doi:10.24843/jchem.2022.v16.i01.p10

Cited by 3 publications

(3 citation statements)

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“…CYP2D6 is responsible for the metabolism of most drugs and chemical compounds. CYP2D6 is widely distributed in some networks and is the largest found in the liver [14].…”

Section: Resultsmentioning

confidence: 99%

Virtual Prediction of Phytosterol Compounds from Pegagan (Centella asiatica L.) As Inhibitor for Interleukin-6 (IL-6) to Prevent Rheumatoid Arthritis Disease

Mawardi,

Wulandari,

Mustakim

et al. 2023

JSMARTech

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Rheumatoid arthritis (RA) is an autoimmune disease in which the joint area is inflamed which results in swelling, pain and often causes damage to the inside of the joint. Rheumatoid Arthritis is characterized by decreased , so that Interleukin-6 (IL-6) inhibitors are needed. This strategy is convincing for controlling RA. Pegagan have to play role in overcoming the problem of joint inflammation. Phytosterols are compounds that are commonly found in pegagan and include antioxidants that are beneficial for health. This study aims to determine the mechanism pathway of pegagan's active compounds in the treatment of RA. This study used an in silico approach by analyzing target proteins and active compounds of pegagan through Lipinski rule of five and molecular docking analysis. This study used 3 phytosterol compounds including campesterol. β-sitosterol. and stigmasterol. The control used in this study was the tartaric acid compound whose receptor molecule was interleukin-6 (IL-6) with PDB ID: 1-ALU. The results of the Lipinski rule analysis found that all the test compounds used met the criteria and could be applied as drugs. Based on the results of molecular docking, stigmasterol has a good binding affinity value and is able to exceed the control compound with the highest binding affinity with score of -6.4 kcal/mol. Visualization results show that there is an interaction formed between the active compound and the target protein so that phytosterl compounds have a role that can be an alternative medicine in the prevention and treatment of RA.

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“…CYP2D6 is responsible for the metabolism of most drugs and chemical compounds. CYP2D6 is widely distributed in some networks and is the largest found in the liver [14].…”

Section: Resultsmentioning

confidence: 99%

Virtual Prediction of Phytosterol Compounds from Pegagan (Centella asiatica L.) As Inhibitor for Interleukin-6 (IL-6) to Prevent Rheumatoid Arthritis Disease

Mawardi,

Wulandari,

Mustakim

et al. 2023

JSMARTech

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“…All compounds contained in kencur (borneol, cinnamic acid, and ethyl cinnamate) had good solubility because they had log S values > -6. CaCO2 cells can be used to describe the ability of a drug compound to be absorbed into the intestinal mucosa when consumed orally (Hartanti et al, 2022). CaCO2 cells form a monolayer of epithelial cells that contain physical and biochemical barriers that play a role in the passage of molecules and ions.…”

Section: Physico-chemical Characteristicsmentioning

confidence: 99%

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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“…HIA (Human Intestinal Absorption) to predict drug absorption in the intestine. PPB (Plasma Binding Protein) is used to predict binding to plasma proteins [30]. According to Table 4, the pharmacokinetic screening results for the 25 compounds, along with metformin HCl, indicate moderate permeability within the range of 4-70 nm/sec.…”

Section: Pharmacokinetic Predictionmentioning

confidence: 99%

Pyrazine and Furan Derivative Activity Prediction on Type 2 Diabetic Mellitus: In silico Study

Mardianingrum,

Robi`ah,

Susanti

et al. 2024

J. Kim. Sains Apl.

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Diabetes Mellitus (DM) is a chronic disease that occurs when the pancreas does not produce enough insulin, or the body cannot use insulin effectively. Type 2 DM treatment can be done using antidiabetic drugs, but the continuous use of synthetic drugs will cause side effects. Empirically, the people of Nias Indonesia use palm juice (Arenga pinnata Merr.) as an antidiabetic, which can reduce blood glucose levels. This study aimed to find the active compounds in palm juice that can potentially be an antidiabetic type 2 using an in silico approach. The methods used were toxicity screening, profile pharmacokinetics, drug scanning, docking, and molecular dynamics simulation. Screening, molecular docking, and molecular dynamics of 30 compounds generated from pyrazine and furan revealed that two compounds, PF 16 and PF 30, can bind to receptors and produce lower ∆G values than metformin HCl. Molecular dynamics simulation results using the MM-GBSA calculation method showed that the PF 16 compound was more selective than the 2PDY (aldose reductase) with a value of -39.23 kcal/mol, while compound PF 30 was more selective to 1Z89 (aldose reductase) with a value of -7.36 kcal/mol. It can be concluded that the level of affinity of the PF 30 compound to the 1Z89 receptor and the PF 16 compound to the 2PDY were predicted to have the potential as antidiabetic (DM type 2).

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Molecular Docking Senyawa Xanton, Benzofenon, Dan Triterpenoid Sebagai Antidiabetes Dari Ekstrak Tumbuhan Garcinia Cowa

Cited by 3 publications

References 0 publications

Virtual Prediction of Phytosterol Compounds from Pegagan (Centella asiatica L.) As Inhibitor for Interleukin-6 (IL-6) to Prevent Rheumatoid Arthritis Disease

Virtual Prediction of Phytosterol Compounds from Pegagan (Centella asiatica L.) As Inhibitor for Interleukin-6 (IL-6) to Prevent Rheumatoid Arthritis Disease

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

Pyrazine and Furan Derivative Activity Prediction on Type 2 Diabetic Mellitus: In silico Study

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