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Synthesis, Identification, Antioxidant, Molecular Docking, and In Silico ADME Study for Some New Derivatives Containing Thiourea Moiety

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Abstract

Objective: Synthesized a series of new thiourea (TU) derivatives, tested their antioxidant activity, and investigated their expected biological activity by theoretical study (computational methods). Methods: The derivatives were made using a one-pot reaction with two steps. Initially, succinyl chloride was mixed with KSCN to make succinyl isothiocyanate. Then, primary and secondary amines were used to make TU derivatives. The theoretical studies were done by Swiss ADME and molecular docking via Genetic Optimization of Linkage Docking (GOLD). Then evaluate antioxidant activity using the DPPH scavenging method. Results: FT-IR, 1H NMR, and 13C NMR spectroscopy show the verification of all the prepared derivatives. Compounds (II), (VIII), (III), and (V) are considered good antioxidant agents compared with L-ascorbic acid as a reference. The most active protein binding sites are on derivatives (IV), (VIII), (II), and (V), respectively. Theoretically, all derivatives have excellent docking scores and good ADME properties. Discussion: Because they have two TU moieties, synthesized derivatives have better docking scores than colchicine in the 1SA0 active site. They also have good ADME properties and antioxidant activity. Conclusions: All synthesized compounds are considered good antioxidant agents. Of all the synthesized compounds, (IV) has the best results compared to colchicine, can be thought of as an excellent antibacterial agent against Escherichia coli, and is an anti-breast cancer.

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DATA AVAILABILITY

The data that support the findings of this study are available from the corresponding author upon reasonable request.

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ACKNOWLEDGMENTS

The authors are grateful to Department of Chemistry, College of Sciences, University of Baghdad for them provide chemicals and support.

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This work was supported by regular institutional funding, and no additional grants were obtained.

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  1. Department of Chemistry, College of Sciences, University of Baghdad, 10071, Baghdad, Iraq

    Asmaa Abdulbaqi Maryoosh & Oday H. R. Al-Jeilawi

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  1. Asmaa Abdulbaqi Maryoosh
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  2. Oday H. R. Al-Jeilawi
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Contributions

The author OHR proposed the experiments. The author AAM synthesized compounds and studied their computational methods and antioxidant activity. Both authors participated in data processing, contributed to manuscript preparation, and participated in the discussions.

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Correspondence to Asmaa Abdulbaqi Maryoosh.

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Maryoosh, A.A., Al-Jeilawi, O.H.R. Synthesis, Identification, Antioxidant, Molecular Docking, and In Silico ADME Study for Some New Derivatives Containing Thiourea Moiety. Russ J Bioorg Chem 50, 170–180 (2024). https://doi.org/10.1134/S1068162024010084

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