Computational screening and MM/GBSA-based MD simulation studies reveal the high binding potential of FDA-approved drugs against <i>Cutibacterium acnes</i> sialidase.

Singh, Akash Pratap; Ahmad, Shaban; Raza, Khalid; Gautam, Hemant K

Computational screening and MM/GBSA-based MD simulation studies reveal the high binding potential of FDA-approved drugs against Cutibacterium acnes sialidase.

Singh, Akash Pratap; Ahmad, Shaban; Raza, Khalid; Gautam, Hemant K.

Afiliação

Singh AP; Infectious Disease Laboratory, Institute of Genomics and Integrative Biology (IGIB), New Delhi, India.
Ahmad S; Academy of Innovative and Scientific Research (AcSIR), Ghaziabad, India.
Raza K; Department of Computer Science, Jamia Millia Islamia, New Delhi, India.
Gautam HK; Department of Computer Science, Jamia Millia Islamia, New Delhi, India.

J Biomol Struct Dyn ; : 1-11, 2023 Aug 07.

Article em En | MEDLINE | ID: mdl-37545341

Palavras-chave

Cutibacterium acnes; MMGBSA; density function theory; molecular dynamics simulation; sialidase

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Diagnostic_studies / Prognostic_studies / Screening_studies Idioma: En Revista: J Biomol Struct Dyn Ano de publicação: 2023 Tipo de documento: Article País de afiliação: Índia

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