Dynophore-Based Approach in Virtual Screening: A Case of Human DNA Topoisomerase II&#945;.

Janezic, Matej; Valjavec, Katja; Loboda, Kaja Bergant; Herlah, Barbara; Ogris, Iza; Kozorog, Mirijam; Podobnik, Marjetka; Grdadolnik, Simona Golic; Wolber, Gerhard; Perdih, Andrej

Dynophore-Based Approach in Virtual Screening: A Case of Human DNA Topoisomerase IIα.

Janezic, Matej; Valjavec, Katja; Loboda, Kaja Bergant; Herlah, Barbara; Ogris, Iza; Kozorog, Mirijam; Podobnik, Marjetka; Grdadolnik, Simona Golic; Wolber, Gerhard; Perdih, Andrej.

Afiliação

Janezic M; National Institute of Chemistry, Hajdrihova 19, SI-1000 Ljubljana, Slovenia.
Valjavec K; Laboratory for Structural Bioinformatics, RIKEN Center for Biosystems Dynamics Research, 1-7-22 Suehiro-cho, Tsurumi-ku, Yokohama 230-0045, Japan.
Loboda KB; National Institute of Chemistry, Hajdrihova 19, SI-1000 Ljubljana, Slovenia.
Herlah B; National Institute of Chemistry, Hajdrihova 19, SI-1000 Ljubljana, Slovenia.
Ogris I; Faculty of Pharmacy, University of Ljubljana, Askerceva 7, SI-1000 Ljubljana, Slovenia.
Kozorog M; National Institute of Chemistry, Hajdrihova 19, SI-1000 Ljubljana, Slovenia.
Podobnik M; Faculty of Pharmacy, University of Ljubljana, Askerceva 7, SI-1000 Ljubljana, Slovenia.
Grdadolnik SG; National Institute of Chemistry, Hajdrihova 19, SI-1000 Ljubljana, Slovenia.
Wolber G; Faculty of Medicine, University of Ljubljana, Vrazov trg 2, SI-1000 Ljubljana, Slovenia.
Perdih A; National Institute of Chemistry, Hajdrihova 19, SI-1000 Ljubljana, Slovenia.

Int J Mol Sci ; 22(24)2021 Dec 15.

Article em En | MEDLINE | ID: mdl-34948269

Assuntos

Desenho de Fármacos/métodos; Inibidores da Topoisomerase II/farmacologia; Antígenos de Neoplasias/metabolismo; Antineoplásicos/farmacologia; Sítios de Ligação; Domínio Catalítico/fisiologia; DNA Topoisomerases Tipo II/genética; DNA Topoisomerases Tipo II/metabolismo; Proteínas de Ligação a DNA/metabolismo; Humanos; Simulação de Acoplamento Molecular; Relação Estrutura-Atividade; Inibidores da Topoisomerase II/síntese química; Inibidores da Topoisomerase II/metabolismo

Palavras-chave

cancer research; catalytic inhibitors; drug design; dynophore models; human DNA topoisomerase IIα; molecular simulations

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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Desenho de Fármacos / Inibidores da Topoisomerase II Tipo de estudo: Diagnostic_studies / Screening_studies Limite: Humans Idioma: En Revista: Int J Mol Sci Ano de publicação: 2021 Tipo de documento: Article País de afiliação: Eslovênia

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