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.

Affiliation

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 in En | MEDLINE | ID: mdl-35636337

Subject(s)

Dihydroergocornine; Methicillin-Resistant Staphylococcus aureus; Anti-Bacterial Agents/chemistry; Anti-Bacterial Agents/pharmacology; Drug Repositioning; Molecular Docking Simulation; Staphylococcus aureus

Key words

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

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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Dihydroergocornine / Methicillin-Resistant Staphylococcus aureus Type of study: Diagnostic_studies / Prognostic_studies Language: En Journal: J Mol Graph Model Journal subject: BIOLOGIA MOLECULAR Year: 2022 Document type: Article Affiliation country: India

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