Identification of potential inhibitors against FemX of Staphylococcus aureus: A hierarchial in-silico drug repurposing approach.

Rahman, Shakilur; Rajak, Karunamoy; Mishra, Sabyashachi; Das, Amit Kumar

Rahman, Shakilur; Rajak, Karunamoy; Mishra, Sabyashachi; Das, Amit Kumar.

Afiliação

Rahman S; Department of Biotechnology, Indian Institute of Technology Kharagpur, Kharagpur, West Bengal, India.
Rajak K; Centre for Theoretical Studies, Indian Institute of Technology Kharagpur, Kharagpur, West Bengal, India.
Mishra S; Department of Chemistry, Indian Institute of Technology Kharagpur, Kharagpur, West Bengal, India; Centre for Computational and Data Sciences, Indian Institute of Technology Kharagpur, Kharagpur, West Bengal, India. Electronic address: mishra@chem.iitkgp.ac.in.
Das AK; Department of Biotechnology, Indian Institute of Technology Kharagpur, Kharagpur, West Bengal, India. Electronic address: amitk@bt.iitkgp.ac.in.

J Mol Graph Model ; 115: 108215, 2022 09.

Article em En | MEDLINE | ID: mdl-35636337

Assuntos

Di-Hidroergocornina; Staphylococcus aureus Resistente à Meticilina; Antibacterianos/química; Antibacterianos/farmacologia; Reposicionamento de Medicamentos; Simulação de Acoplamento Molecular; Staphylococcus aureus

Palavras-chave

Drug repurposing; Hybrid QM/MM; Molecular dynamics; Staphylococcus aureus; femx; mrsa

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Di-Hidroergocornina / Staphylococcus aureus Resistente à Meticilina Tipo de estudo: Diagnostic_studies / Prognostic_studies Idioma: En Revista: J Mol Graph Model Assunto da revista: BIOLOGIA MOLECULAR Ano de publicação: 2022 Tipo de documento: Article País de afiliação: Índia

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