Sintesis dan Uji Aktivitas Senyawa 1-Benzil-3-benzoilurea Tersubstitusi Bromo, Kloro, Floro dan Triflorometil pada posisi para sebagai Agen Antiproliferatif

Suhud, Farida; Siswandono, Siswandono; Budiati, Tutuk

doi:10.24123/mpi.v1i3.266

Cited by 5 publications

(7 citation statements)

References 5 publications

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“…The significance value (Sig) obtained is 0.068. The value of Fcount is directly proportional to the significance of the relationship when compared to Ftable, the higher the value of Fcount, the less likely it is that the relationship is due to chance [16]. The results of the Fhit/Ftab value > 1, which means that it can meet the significance requirements at the 95% confidence level, from model one the Fhit/Ftab value is obtained, namely 1.…”

Section: Discussionmentioning

confidence: 96%

“…The parameters involved are electronic, steric and lipophilic parameters. Electronic properties affect drug interactions with receptors and the penetration of biological membranes, steric properties determine the compatibility of compound molecular interactions with receptors in cells, and lipophilic properties affect the ability of compounds to penetrate biological membranes [16].…”

Section: Introductionmentioning

confidence: 99%

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Modeling the Relationship of Net Atomic Charge with the Activity of 5-Aminopyrazole Derivative Compounds as Antioxidants with AM1 Method

Toni

Azra

2022

EKSAKTA

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This study was conducted to analyze the quantitative relationship between structure and net atomic charge modeling activity of 21 5-aminopyrazole derivatives as antioxidants. This study aims to determine the value of the net atomic charge and obtain the best HKSA equation. The method used in this study is the semi-empirical method of Austin Model 1 with geometry optimization. The selection of the best equation model is done by statistical analysis using the method of correlation analysis and multiple regression with Backward to the calculated descriptor data. From the results of the study, it was found that model 1 as the HKSA equation model was chosen with the equation Log IC50 = Log IC50 = 1.648+(0.914*qN1)-(3.662*qN2)-(1.99*qC3)+( 0.004*qC4)+(1.052* qC5 )+(1.226*qN6) where n = 6 ; R = 0.724 ; R2 = 0,524 ; SE = 0.1462 ; Sig = 0.068 ; PRESS = 0.2994. This study shows that atomic charge plays an important role in enhancing antioxidant activity.

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Section: Discussionmentioning

confidence: 96%

Section: Introductionmentioning

confidence: 99%

Modeling the Relationship of Net Atomic Charge with the Activity of 5-Aminopyrazole Derivative Compounds as Antioxidants with AM1 Method

Toni

Azra

2022

EKSAKTA

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“…9 No.1, January -March 2024, Pages. 317-324 to identify the content of each compound with pharmacological activity to minimize the cost of developing new drug compounds (Suhud, 2015). Toxicological analysis methods provide an overview of safety decisions in compound development and apply ethical principles to reduce in vivo experiments using test animals and saving funds (Meles, 2010).…”

Section: Introductionmentioning

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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“…Aktivitas anti kanker pada senyawa didapatkan menggunakan metode microculture tetrazolium (MTT) sehingga didapatkan nilai IC50 yang berguna sebagai konsentrasi sampel yang dibutuhkan untuk menghancurkan 50% aktivitas total penguian terhadap sel MCF-7. Serta dilakukan uji menggunakan komputer (docking moleculer) atau uji in silico dengan cara menginhibasi molekul calon obat dengan reseptor yaitu protein Focal Adhesi Kinase (FAK) [7].…”

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“…Sifat lipofilik mempengaruhi kemampuan senyawa dalam menembus membran biologis, untuk mengetahui apa saja yang mempengaruhi proses interaksi obat dengan reseptor serta penembusan membran biologis ini disebut sifat elektronik. untuk sifat sterik menentukan besar kecilnya interaksi molekul senyawa dengan reseptor dalam sel [7].…”

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Pemodelan Hubungan Muatan Atom Bersih dengan Aktivitas Senyawa Turunan Metronidazol Ariloksi sebagai Antikanker Payudara dengan Metode AM1

Jufri,

Azra

2023

Periodic

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An analysis study of the relationship between the net atomic charge modeling of 13 aryloxy metronidazole derivative compounds as anti-breast cancer has been carried out, which aims to obtain the net atomic charge value and the HKSA equation. The net atomatic charge value is obtained using the Hyperchem application an the method used is the semi-empirical method of Austin Model 1 by performing geometry optimization. The best equation model selection is done by means of statistical correlation analysis and multilinear regression with the Backward. From the research results, model 1 is the best model with the equation Log IC50 = 513.579 -(442.279*qC1) + (235.76*qC5) -(1078.35*qN7) -(338.631*qO8) -(259.132*qC10) -(505.729*qC11) + (57.591*qO12) dengan n= 7; R= 0.938; R 2 = 0.87; SE= 0.1546; Sig= 0.044; PRESS= 0.119.This study show that the atomic positions of C10 and C11 are the active centers of aryloxy metronidazole derivative compounds so that at this position the substituents have more potential to increase breast cancer activity.

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Sintesis dan Uji Aktivitas Senyawa 1-Benzil-3-benzoilurea Tersubstitusi Bromo, Kloro, Floro dan Triflorometil pada posisi para sebagai Agen Antiproliferatif

Cited by 5 publications

References 5 publications

Modeling the Relationship of Net Atomic Charge with the Activity of 5-Aminopyrazole Derivative Compounds as Antioxidants with AM1 Method

Modeling the Relationship of Net Atomic Charge with the Activity of 5-Aminopyrazole Derivative Compounds as Antioxidants with AM1 Method

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

Pemodelan Hubungan Muatan Atom Bersih dengan Aktivitas Senyawa Turunan Metronidazol Ariloksi sebagai Antikanker Payudara dengan Metode AM1

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