1-(4-Hexylbenzoyl)-3-methylthiourea

Ruswanto, Ruswanto; Mardianingrum, Richa; Lestari, Tresna; Nofianti, Tita; Siswandono, Siswandono

doi:10.3390/m1005

Cited by 10 publications

(8 citation statements)

References 23 publications

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“…Given their physical and biological properties, iron–salen complexes have been studied since 1931, and it has been established that salen complexes of Fe (III) exert anticancer effects on MCF-7 cells. Previously, we synthesized several derivatives of thiourea compounds and studied their activity in several cancer cell lines, including MCF-7, T47D, WiDr, and HeLa [ 31 , 32 , 34 ].…”

Section: Introductionmentioning

confidence: 99%

Design, molecular docking, and molecular dynamics of thiourea-iron (III) metal complexes as NUDT5 inhibitors for breast cancer treatment

Ruswanto

Nofianti

Mardianingrum

et al. 2022

Heliyon

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Section: Introductionmentioning

confidence: 99%

Design, molecular docking, and molecular dynamics of thiourea-iron (III) metal complexes as NUDT5 inhibitors for breast cancer treatment

Ruswanto

Nofianti

Mardianingrum

et al. 2022

Heliyon

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“…An in silico ADME (absorption, distribution, metabolism, excretion) prediction was performed using the servers PreADMET (https://preadmet.bmdrc.kr/, accessed on 1 November 2021) and SwissADME (http://www.swissadme.ch, accessed on 1 November 2021). These servers can calculate the physicochemical and pharmacokinetic properties of molecules, including human intestinal absorption, Caco-2 cell and MDCK permeability, percentage of plasma protein binding, blood-brain barrier penetration, glycoprotein P interaction, metabolism by P450 cytochromes, among others [46,48,63].…”

Section: Pharmacokinetic Predictionmentioning

confidence: 99%

Potential of the Compounds from Bixa orellana Purified Annatto Oil and Its Granules (Chronic®) against Dyslipidemia and Inflammatory Diseases: In Silico Studies with Geranylgeraniol and Tocotrienols

et al. 2022

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Some significant compounds present in annatto are geranylgeraniol and tocotrienols. These compounds have beneficial effects against hyperlipidemia and chronic diseases, where oxidative stress and inflammation are present, but the exact mechanism of action of such activities is still a subject of research. This study aimed to evaluate possible mechanisms of action that could be underlying the activities of these molecules. For this, in silico approaches such as ligand topology (PASS and SEA servers) and molecular docking with the software GOLD were used. Additionally, we screened some pharmacokinetic and toxicological parameters using the servers PreADMET, SwissADME, and ProTox-II. The results corroborate the antidyslipidemia and anti-inflammatory activities of geranylgeraniol and tocotrienols. Notably, some new mechanisms of action were predicted to be potentially underlying the activities of these compounds, including inhibition of squalene monooxygenase, lanosterol synthase, and phospholipase A2. These results give new insight into new mechanisms of action involved in these molecules from annatto and Chronic®.

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“…A cleaned pellet maker which has been dried with chloroform, ready to be used to make pellets transparently. The resulting pellets were then measured in the 4400-400 cm -1 wave area to be used as spectra (Ruswanto et al, 2018).…”

Section: Infrared Spectrophotometrymentioning

confidence: 99%

“…In the previous study, we have synthesized an in vitro test to cancer cells of the 4-(tert-butyl)-N-(methylcarbamothioyl) benzamide the IC-50 of 111 g/mL. The 4-(tert-butyl)-N-(methylcarbamothioyl) benzamide is a compound derived from 1-benzoyl-3-methylthiourea (Ruswanto et al, 2018). One of the many advances to drug production is to convert compounds into metal complexes, making their absorption and distribution and their pharmacological activities better (Lin et al, 2008;Mardianingrum et al, 2019;Ruswanto et al, 2019).…”

Section: Introductionmentioning

confidence: 99%

Synthesis and virtual screening of bis-(4-(tert-butyl)-N-(methylcarbamothioyl) benzamide)-Iron (III) complex as an anticancer candidate

et al. 2021

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Thiourea derivatives were much used in drug discovery and drug-making, such as for an anticancer. The formation of drug complexes can increase lipophilicity through chelation formation, and the drug action is significantly upward due to the effective permeability to the center. In another study, the alteration of the compound becomes the complex with metal will grow in its activity so recently we have synthesized the Bis-(4-(Tert-Butyl)-N-(Methylcarbamothioyl) Benzamide)-Iron (III) complex. The synthesis of Fe (III) metal with the 4-(Tert-Butyl)-N-(Methylcarbamothioyl) Benzamide in ethanol by reflux at 75 o C for 7 hours. Hot Stage Microscopy, UV-Visible Spectrophotometry Infrared Spectrophotometry, and Massa Spectrophotometry were used to characterize the complex. This study concerns representing, inferring, and predicting pharmacokinetics and toxicity and molecular docking complexes. The complex weight was 0.29469 g. Its purity has been tested using the melting point determination and has obtained its range was 113 o -115 o C. The Characteristics of Bis-(4-(Tert-Butyl)-N-(Methylcarbamothioyl) Benzamide)-Iron(III) complex have a maximum wavelength of 260 nm and provide absorption of Fe-O vibrations at wavenumbers 478.2 cm -1 and 588 cm -1 , and the m/z complex of spectrophotometry mass was 559.31. The molecular docking process was performed using AutodockTools-1.5.6 software. It showed that Bis-(4-(Tert-Butyl)-N-(Methylcarbamo-thioyl)Benzamide)-Iron(III) complex could interact with ribonucleotide reductase enzyme, and it has better interaction than the 4-(Tert-Butyl)-N-(Methylcarbamothioyl)Benzamide with the binding affinity energy (ΔG)of -8.52 kcal/mole and the constant inhibition (Ki ) of 568.55 nM.

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1-(4-Hexylbenzoyl)-3-methylthiourea

Cited by 10 publications

References 23 publications

Design, molecular docking, and molecular dynamics of thiourea-iron (III) metal complexes as NUDT5 inhibitors for breast cancer treatment

Design, molecular docking, and molecular dynamics of thiourea-iron (III) metal complexes as NUDT5 inhibitors for breast cancer treatment

Potential of the Compounds from Bixa orellana Purified Annatto Oil and Its Granules (Chronic®) against Dyslipidemia and Inflammatory Diseases: In Silico Studies with Geranylgeraniol and Tocotrienols

Synthesis and virtual screening of bis-(4-(tert-butyl)-N-(methylcarbamothioyl) benzamide)-Iron (III) complex as an anticancer candidate

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