Cheminformatics-based design and biomedical applications of a new Hydroxyphenylcalix[4] resorcinarene as anti-cancer agent
The distinct conformational characteristics, functionality, affordability, low toxicity, and usefulness make calixarene-based compounds a promising treatment option for cancer. The aim of the present study is to synthesize a new calixarene-based compound and assess of its anticancer potential on some human cancer cells. The synthesized C-4-Hydroxyphenylcalix[4] resorcinarene (HPCR) was characterized by several spectroscopic techniques such as 1HNMR, 13CNMR, and X-ray crystallographic analysis to confirm its purity and identity. IC<sub>50</sub> values were identified for cancer cell lines (U-87, MCF-7, A549) and human dermal fibroblasts cell line (HDF) after treatment with HPCR and the standard drug Cisplatin. A significant selective growth inhibitory activity against U-87 and A549 cell lines was obtained at an HPCR concentration of 100 μM. The MOE docking module (version 2015) was utilized to assess the extent of inhibition for HPCR compound against four cancer-related proteins (3RJ3, 7AXD, 6DUK, and 1CGL).
Authors
- Salah A. Al‐Trawneh (ORCID: https://orcid.org/0000-0002-9240-455X)
- Yousef M. Al-saraireh (ORCID: https://orcid.org/0000-0002-8120-9118)
- Rachid Sabbahi (ORCID: https://orcid.org/0000-0002-8745-8799)
- Rakan M. Altarawneh (ORCID: https://orcid.org/0000-0002-3223-1992)
- Khalil Azzaoui (ORCID: https://orcid.org/0000-0003-0202-0112)
- Mohammed Merzouki (ORCID: https://orcid.org/0000-0003-1132-4468)
- Solhe F. Alshahateet (ORCID: https://orcid.org/0000-0001-7228-7467)
- Rachid Salghi (ORCID: https://orcid.org/0000-0003-4845-8849)
- W. M. Al-Tawarh (ORCID: https://orcid.org/0009-0003-7051-7718)
- Larbi Rhazi (ORCID: https://orcid.org/0000-0001-6489-3109)
- Аbdelkаrim Аit Mаnsour (ORCID: https://orcid.org/0009-0002-4665-8812)
- Mohammed Zerrouk (ORCID: https://orcid.org/0009-0001-8219-8078)
- Mohammed M. Alanazi
- Belkheir Hammouti (ORCID: https://orcid.org/0000-0001-8581-5636)
- K. R. Abuawad
- Y. M. Abuhalaweh
Institutions
- Mutah University (JO)
- King Saud University (SA)
- Université Ibn Zohr (MA)
- Mohamed I University (MA)
- Euro-Mediterranean University of Fes (MA)
- Université d'Artois (FR)
- Sidi Mohamed Ben Abdellah University (MA)
Publication Details
- Journal
- Scientific Reports
- Published
- 2024-12-13
- DOI
- https://doi.org/10.1038/s41598-024-82115-1
- Citations
- 4
- Primary Topic
- Computational Drug Discovery Methods
- Type
- article
- Field-Weighted Citation Impact
- 1.45
Funders
- King Saud University
- Deanship of Scientific Research, King Saud University