Discovery of potent DNMT1 inhibitors against sickle cell disease using structural-based virtual screening, MM-GBSA and molecular dynamics simulation-based approaches.

Ala, Chandu; Joshi, Renuka Parshuram; Gupta, Pragya; Ramalingam, Sivaprakash; Sankaranarayanan, Murugesan

Ala, Chandu; Joshi, Renuka Parshuram; Gupta, Pragya; Ramalingam, Sivaprakash; Sankaranarayanan, Murugesan.

Afiliação

Ala C; Medicinal Chemistry Research Laboratory, Department of Pharmacy, Birla Institute of Technology and Science Pilani, Rajasthan, India.
Joshi RP; Medicinal Chemistry Research Laboratory, Department of Pharmacy, Birla Institute of Technology and Science Pilani, Rajasthan, India.
Gupta P; CSIR-Institute of Genomics and Integrative Biology, New Delhi, India.
Ramalingam S; Academy of Scientific and Innovative Research (AcSIR), Ghaziabad, India.
Sankaranarayanan M; CSIR-Institute of Genomics and Integrative Biology, New Delhi, India.

J Biomol Struct Dyn ; 42(1): 261-273, 2024.

Article em En | MEDLINE | ID: mdl-37061929

Assuntos

Anemia Falciforme; Simulação de Dinâmica Molecular; Humanos; Simulação de Acoplamento Molecular; Ligação Proteica; Anemia Falciforme/tratamento farmacológico; Ligantes

Palavras-chave

ADMET; DNMT1 inhibitors; MM-GBSA; Molecular docking; Molecular dynamics simulation; Sickle cell disease; Structural-Based Virtual Screening

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Simulação de Dinâmica Molecular / Anemia Falciforme Tipo de estudo: Diagnostic_studies / Prognostic_studies / Screening_studies Limite: Humans Idioma: En Revista: J Biomol Struct Dyn Ano de publicação: 2024 Tipo de documento: Article País de afiliação: Índia

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