Novel Coumarin‐Steroid/Terpenoid Hybrids: In Vitro and In Silico Anticancer Studies

We have synthesized a series of novel coumarin‐steroid and triterpenoid hybrids and evaluated their potential anticancer activity through molecular docking calculations and in vitro antiproliferative assays. These hybrids, derived from estrone and oleanolic acid, were linked via hydrocarbon spacers...

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Published in:Chemistry & biodiversity 2024-12, Vol.21 (12), p.e202401315-n/a
Main Authors: Martínez‐Lara, Rosa I., Cobos‐Ontiveros, Luis A., Meza‐Ireta, Silvia A., Martínez‐Montiel, Mónica, Colín‐Lozano, Blanca, Puerta, Adrián, Padrón, José M., López, Óscar, Vega‐Báez, José Luis, Merino‐Montiel, Penélope, Montiel‐Smith, Sara
Format: Article
Language:English
Subjects:
Anticancer properties
Antineoplastic Agents - chemical synthesis
Antineoplastic Agents - chemistry
Antineoplastic Agents - pharmacology
Antineoplastic drugs
Antiproliferative activity
Antiproliferatives
Antitumor activity
Aromatase
Aromatase - chemistry
Aromatase - metabolism
Cell Line, Tumor
Cell Proliferation - drug effects
Cervical cancer
Chemical synthesis
Colon cancer
Coumarin
Coumarin-terpenoid hybrids
Coumarins - chemical synthesis
Coumarins - chemistry
Coumarins - pharmacology
Dose-Response Relationship, Drug
Drug Screening Assays, Antitumor
Estrone
Estrone derivatives
Humans
Hybrids
Molecular docking
Molecular Docking Simulation
Molecular Structure
Oleanolic acid
Oleanolic acid derivatives
Steroids
Steroids - chemistry
Steroids - pharmacology
Structure-Activity Relationship
Terpenes - chemistry
Terpenes - pharmacology
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Summary:We have synthesized a series of novel coumarin‐steroid and triterpenoid hybrids and evaluated their potential anticancer activity through molecular docking calculations and in vitro antiproliferative assays. These hybrids, derived from estrone and oleanolic acid, were linked via hydrocarbon spacers of varying lengths. Molecular docking studies against human aromatase revealed strong interactions, particularly for compound 11d, which exhibited significant binding affinity (−12.6308 kcal/mol). In vitro assays demonstrated that compounds 6b and 11d had notable antiproliferative effects, with GI50 values of 5.4 and 7.0 μM against WiDr (colon) and HeLa (cervix) cancer cells, respectively. These findings highlight the potential of these hybrids as novel anticancer agents targeting aromatase, warranting further investigation and optimization.
ISSN:1612-1872
1612-1880
1612-1880
DOI:10.1002/cbdv.202401315