New oxomethacrylate and acetamide: synthesis, characterization, and their computational approaches: molecular docking, molecular dynamics, and ADME analyses

Abstract

The compounds 2-chloro-N-(3-methoxyphenyl)acetamide (m-acetamide) and 2-(3-methoxyphenylamino)-2-oxoethyl methacrylate (3MPAEMA) were synthesized in this study for the first time in the literature. FTIR, ¹H, and ¹³C NMR spectroscopic techniques were used to characterize it. Subsequently, computational techniques were used to assess various ADME factors, such as drug-likeness properties, bioavailability score, and adherence to Lipinski’s rule. Finally, molecular docking experiments were conducted with the human topoisomerase α2 (TOP2A) protein to verify and validate the reliability and stability of the docking procedure. The results of the docking scores, which quantify binding affinity, indicated that these derivatives exhibited a stronger affinity for TOP2A.

Keywords:

• Synthesis
• characterization
• molecular docking
• ADME
• drug-likeness

Acknowledgements

This study was created from V. Çoban’s master’s thesis and we thank the Graduate Education Institute.

Author contributions

VÇ: investigation; writing – original draft; methodology; validation; writing – review and editing. NÇ: investigation; software; formal analysis, writing – review and editing. SYA: writing – original draft; methodology; validation.

Ethics statement

This study did not include any humans or animals; therefore, we did not apply for ethical approval or register for clinical trials.

Disclosure statement

No potential conflict of interest was reported by the author(s).

Data availability statement

The data underlying this article will be shared on reasonable request to the corresponding author.

Additional information

Funding

There was no source of funding involved in this study.