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
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