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Design, synthesis, molecular docking and in vitro anticancer activities of 1-(4-(benzamido)phenyl)-3-arylurea

Prafulla Sabale1, Nusrat Sayyad1, Abuzer Ali2

  • 1Department of Pharmaceutical Sciences, Rashtrasant Tukadoji Maharaj Nagpur University Mahatma Jyotiba Fuley Shaikshanik Parisar Nagpur-440033 India prafullasable@yahoo.com nusratsayyad11@gmail.com +919158537050.

RSC Advances
|July 30, 2024
PubMed

Insights

Novel 1-(4-(benzamido)phenyl)-3-arylurea derivatives were designed as potential aromatase inhibitors for breast cancer therapy. Compound 6g demonstrated significant antitumor activity, showing promise as a new class of anticancer agents.

Area of Science:

  • Medicinal Chemistry
  • Oncology
  • Biochemistry

Background:

  • Estrogens are critical in breast cancer development for both premenopausal and postmenopausal women.
  • Aromatase enzyme, crucial for estrogen biosynthesis, is a key therapeutic target.

Purpose of the Study:

  • To design and evaluate novel 1-(4-(benzamido)phenyl)-3-arylurea derivatives as potential aromatase inhibitors.
  • To identify potent compounds for breast cancer treatment targeting aromatase.

Main Methods:

  • Molecular docking simulations to identify lead compounds.
  • Synthesis and structural confirmation using spectroscopic techniques.
  • Cytotoxicity assessment via MTT assay against various cancer cell lines.
  • In silico prediction of physicochemical and ADMET properties.

Main Results:

  • Compound 6g exhibited a strong binding energy (-8.6 kcal mol⁻¹) with aromatase (3s7s), interacting with key residues.
  • Compound 6g displayed potent GI₅₀ values across multiple cancer cell lines (e.g., 11.35 μM for MDAMB-231).
  • Predicted physicochemical and ADMET properties suggest favorable drug-likeness for compound 6g.

Conclusions:

  • 1-(4-(benzamido)phenyl)-3-arylureas represent a promising new class of aromatase inhibitors.
  • Compound 6g shows significant potential as an antitumor agent, warranting further investigation for broader-spectrum anticancer drug development.

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