Fragment-based inhibitor design for SARS-CoV2 main protease.

Andola, Priyanka; Pagag, Jishu; Laxman, Durgam; Guruprasad, Lalitha

Andola, Priyanka; Pagag, Jishu; Laxman, Durgam; Guruprasad, Lalitha.

Affiliation

Andola P; School of Chemistry, University of Hyderabad, Hyderabad, 500046 India.
Pagag J; School of Chemistry, University of Hyderabad, Hyderabad, 500046 India.
Laxman D; School of Chemistry, University of Hyderabad, Hyderabad, 500046 India.
Guruprasad L; School of Chemistry, University of Hyderabad, Hyderabad, 500046 India.

Struct Chem ; 33(5): 1467-1487, 2022.

Article in En | MEDLINE | ID: mdl-35811782

Key words

Binding free energy; Fragment-based drug discovery; Mechanical stiffness; Molecular docking; Molecular dynamics simulations; Normal mode analysis; Principal component analysis; SARS-CoV2 main protease; Virtual screening

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Full text: 1 Collection: 01-internacional Database: MEDLINE Language: En Journal: Struct Chem Year: 2022 Document type: Article Country of publication: United States

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Full text: 1 Collection: 01-internacional Database: MEDLINE Language: En Journal: Struct Chem Year: 2022 Document type: Article Country of publication: United States