Bridging informatics and medicinal inorganic chemistry: Toward a database of metallodrugs and metallodrug candidates


Por: Medina-Franco, Jose L., Lopez-Lopez, Edgar, Andrade, Emma, Ruiz-Azuara, Lena, Frei, Angelo, Guan, Davy, Zuegg, Johannes, Blaskovich, Mark A. T.

Publicada: 1 may 2022
Resumen:
Metallodrug discovery has evolved in recent years, yielding several compounds in the clinic for therapeutic and medical imaging diagnostic applications. As reviewed here, several research groups in well-established medicinal inorganic chemistry groups are consistently generating high-quality SAR data representing an ideal starting point in the use of computational methods to advance the development of new drugs. Although there are representative chemical structures of metallodrugs in public databases annotated with biological activity, there is currently no public compound database dedicated to metallodrugs. Here, we also discuss the significance, viability, applications and challenges of developing a public compound database of metallodrugs - with consistent representation of metallodrug structure being a crucial obstacle. A curated metallo-compound database would substantially benefit metallodrug discovery and development.

Filiaciones:
Medina-Franco, Jose L.:
 Univ Nacl Autonoma Mexico, Sch Chem, Dept Pharm, DIFACQUIM Res Grp, Mexico City 04510, DF, Mexico

Lopez-Lopez, Edgar:
 Univ Nacl Autonoma Mexico, Sch Chem, Dept Pharm, DIFACQUIM Res Grp, Mexico City 04510, DF, Mexico

 Inst Politecn Nacl, Ctr Invest & Estudios Avanzados, Dept Quim, Mexico City 07000, DF, Mexico

 Inst Politecn Nacl, Ctr Invest & Estudios Avanzados, Programa Posgrad Farmacol, Mexico City 07000, DF, Mexico

Andrade, Emma:
 Univ Nacl Autonoma Mexico, Sch Chem, Dept Pharm, DIFACQUIM Res Grp, Mexico City 04510, DF, Mexico

Ruiz-Azuara, Lena:
 Univ Nacl Autonoma Mexico, Sch Chem, Med Inorgan Chem, Mexico City 04510, DF, Mexico

Frei, Angelo:
 Imperial Coll London, Mol Sci Res Hub, Dept Chem, White City Campus,Wood Lane, London W12 0BZ, England

Guan, Davy:
 Univ Queensland, Ctr Superbug Solut, Inst Mol Biosci, St Lucia, Qld 4072, Australia

Zuegg, Johannes:
 Univ Queensland, Ctr Superbug Solut, Inst Mol Biosci, St Lucia, Qld 4072, Australia

Blaskovich, Mark A. T.:
 Univ Queensland, Ctr Superbug Solut, Inst Mol Biosci, St Lucia, Qld 4072, Australia
ISSN: 13596446
Editorial
Elsevier Ltd, THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND, Reino Unido
Tipo de documento: Review
Volumen: 27 Número: 5
Páginas: 1420-1430
WOS Id: 000797249700017
ID de PubMed: 35227887

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