In silico study of 1-benzoyl-3-methylthiourea derivatives activity as epidermal growth factor receptor (EGFR) tyrosine kinase inhibitor candidates

Ruswanto, Ruswanto; Miftah, Amir Musadad; Tjahjono, Daryono Hadi; Siswandono,

doi:10.1016/j.cdc.2021.100741

Cited by 9 publications

(9 citation statements)

References 45 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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“…Furthermore, the ability of the ligand to be an agonist is also determined by its H-bond interaction with His524. , The MM-PBSA calculation shows that in all complexes, van der Waals and nonpolar energy of desolvation were advantageous for the ligand binding (Table ). On the other side, the electrostatic energy was not taken into account, resulting in unfavorable net electrostatic energies. , …”

Section: Resultsmentioning

confidence: 99%

“…On the other side, the electrostatic energy was not taken into account, resulting in unfavorable net electrostatic energies. 45,46 On the basis of the analysis of MM-PBSA of 100 ns of MD simulation, it can be explained that 4-OHT has the lowest total energy, followed by AMB-10, AMB-1, AMB-2, and αmangostin. It means that MM-PBSA suggested that 4-OHT has the strongest affinity with hERα when it is compared to AMB-10, AMB-1, AMB-2, and α-mangostin.…”

Section: Structure−activity Relationship (Sar) Of α-Mangostin Derivat...mentioning

confidence: 99%

Synthesis, Anticancer Activity, Structure–Activity Relationship, and Molecular Modeling Studies of α-Mangostin Derivatives as hERα Inhibitor

Mardianingrum

Hariono

Ruswanto

et al. 2021

J. Chem. Inf. Model.

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α-Mangostin is one of the secondary metabolites in mangosteen pericarp, which has been reported to have anti-breast cancer activity. In our previous study, three α-mangostin derivatives were computationally designed as hERα antagonists. In this present study, the designed compounds were synthesized undergoing a benzoylation reaction between α-mangostin with three benzoyl chloride derivatives to produce three derivatives, namely, AMB-1, AMB-2, and AMB-10. The synthesized compounds were then evaluated for their antiproliferative activity against the MCF-7 breast cancer cell model with hERα as the protein target. The in vitro assay shows moderate activity (57–126 μM) for all derivatives. The dynamic behaviors of all ligands, including α-mangostin and 4-hydroxytamoxifen (4-OHT), were studied with 100 ns of MD simulation. The structure–activity relationship shows that although it does not entirely concord with the expected design, it can explain the trend of α-mangostin and its derivatives antiproliferative activities against MCF-7, which associates with hERα antagonism.

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“…The docking method is said to be good if it has a generated Root Mean Square Deviation (RMSD) value ≤ 2Å. 17 , 18 …”

Section: Methodsmentioning

confidence: 99%

Computational Study of Bis-(1-(Benzoyl)-3-Methyl Thiourea) Platinum (II) Complex Derivatives as Anticancer Candidates

Ruswanto¹,

Mardianingrum²,

Nofianti³

et al. 2023

AABC

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Background The increasing incidence of cancer every year has resulted in cancer becoming one of the most common causes of death in the world. The most common types of cancer are breast cancer, lung cancer and prostate cancer. Thiourea is one of the compounds that have anticancer effects, and its activity can be increased by structural modifications, one of which involves making a Bis-(1-(benzoyl)-3-methyl thiourea) platinum (II) metal complex. Purpose This study aims to obtain platinum (II)-thiourea complex compounds that have a more stable interaction as an anticancer agent compared to cisplatin. Methods The methods used are computational studies with molecular docking, simulation of molecular dynamics, and prediction of pharmacokinetics and toxicity. Results Based on the molecular docking of the platinum (II)-thiourea complex which has the most stable interaction with lower binding energy than the native ligand and the cisplatin, namely Bis-(3-methyl-1-(naphthalene-2-carbonyl)thiourea)) Platinum (II) against breast cancer receptors (3ERT) and lung cancer (2ITO) and compounds Bis-(1-(3-chlorobenzoyl)-3-methylthiourea) Platinum (II) against prostate cancer receptors (1Z95). The evaluation results of the stability of the interaction using a 50 ns molecular dynamic simulation showed that the Bis-(1-benzoyl-3-methylthiourea) Platinum (II) which binds to the prostate cancer receptor (1Z95) has the most stable interaction. Pharmacokinetic prediction results show that the platinum (II)-thiourea complex has a good pharmacokinetic profile, but there are several compounds that are mutagenic and hepatotoxic. Conclusion The Bis-(1-(3,4-dichlorobenzoyl)-3-methyl thiourea) platinum (II) compounds could be a suitable anticancer agent for the lungs.

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In silico study of 1-benzoyl-3-methylthiourea derivatives activity as epidermal growth factor receptor (EGFR) tyrosine kinase inhibitor candidates

Cited by 9 publications

References 45 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

Synthesis, Anticancer Activity, Structure–Activity Relationship, and Molecular Modeling Studies of α-Mangostin Derivatives as hERα Inhibitor

Computational Study of Bis-(1-(Benzoyl)-3-Methyl Thiourea) Platinum (II) Complex Derivatives as Anticancer Candidates

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