2026-05-28T17:39:46Zhttps://riuma.uma.es/rest/oai/requestoai:riuma.uma.es:10630/294022026-02-03T11:18:44Zcom_10630_2254col_10630_37953
RIUMA. Repositorio Institucional de la Universidad de Málaga
author
García-Castro, Miguel
author
Fuentes-Ríos, David
author
López-Romero, Juan Manuel
author
Romero, Antonio
author
Moya-Utrera, Federico
author
Díaz-Morilla, Amelia
author
Sarabia-García, Francisco Ramón
2024-01-30T12:16:15Z
2024-01-30T12:16:15Z
2023-12-13
García-Castro, M.; Fuentes-Rios, D.; López-Romero, J.M.; Romero, A.; Moya-Utrera, F.; Díaz-Morilla, A.; Sarabia, F. n-Tuples on Scaffold Diversity Inspired by Drug Hybridisation to Enhance Drugability: Application to Cytarabine. Mar. Drugs 2023, 21, 637. https://doi.org/10.3390/md21120637
https://hdl.handle.net/10630/29402
10.3390/md21120637
A mathematical concept, n-tuples are originally applied to medicinal chemistry, especially with the creation of scaffold diversity inspired by the hybridisation of different commercial drugs with cytarabine, a synthetic arabinonucleoside derived from two marine natural products, spongouridine and spongothymidine. The new methodology explores the virtual chemical-factorial combination of different commercial drugs (immunosuppressant, antibiotic, antiemetic, anti-inflammatory, and anticancer) with the anticancer drug cytarabine. Real chemical combinations were designed and synthesised for 8-duples, obtaining a small representative library of interesting organic molecules to be biologically tested as proof of concept. The synthesised library contains classical molecular properties regarding the Lipinski rules and/or beyond rules of five (bRo5) and is represented by the covalent combination of the anticancer drug cytarabine with ibuprofen, flurbiprofen, folic acid, sulfasalazine, ciprofloxacin, bortezomib, and methotrexate. The insertion of specific nomenclature could be implemented into artificial intelligence algorithms in order to enhance the efficiency of drug-hunting programs. The novel methodology has proven useful for the straightforward synthesis of most of the theoretically proposed duples and, in principle, could be extended to any other central drug.
eng
Química farmacéutica
n-Tuples on Scaffold Diversity Inspired by Drug Hybridisation to Enhance Drugability: Application to Cytarabine
journal article
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URL
https://riuma.uma.es/bitstreams/a4540070-9e4c-4899-a0d0-8af920c4e76f/download
File
MD5
b877be4f68936e22fd0376b319e33c6e
2237938
application/pdf
marinedrugs-2023.pdf