Structure-based virtual screening, in silico docking, ADME properties prediction and molecular dynamics studies for the identification of potential inhibitors against SARS-CoV-2 M<sup>pro</sup>.

Mohan, Anbuselvam; Rendine, Nicole; Mohammed, Mohammed Kassim Sudheer; Jeeva, Anbuselvam; Ji, Hai-Feng; Talluri, Venkateswara Rao

Structure-based virtual screening, in silico docking, ADME properties prediction and molecular dynamics studies for the identification of potential inhibitors against SARS-CoV-2 M^pro.

Mohan, Anbuselvam; Rendine, Nicole; Mohammed, Mohammed Kassim Sudheer; Jeeva, Anbuselvam; Ji, Hai-Feng; Talluri, Venkateswara Rao.

Afiliação

Mohan A; Department of Biotechnology, Selvamm Arts and Science College (Autonomous), Namakkal, Tamil Nadu, 637 003, India.
Rendine N; Department of Chemistry, Drexel University, Philadelphia, PA, 19104, USA.
Mohammed MKS; Department of Botany, Government Arts and Science College (Autonomous), Coimbatore, Tamil Nadu, 641 018, India.
Jeeva A; Department of Animal Science, Bharathidasan University, Tiruchirappalli, Tamil Nadu, 620 024, India.
Ji HF; Department of Chemistry, Drexel University, Philadelphia, PA, 19104, USA.
Talluri VR; Prof.TNA Innovation Centre, Varsha Bioscience and Technology India Private Limited, Jiblakpally, Yadadri District, Hyderabad, Telangana, 508 284, India. vrtalluri@gmail.com.

Mol Divers ; 26(3): 1645-1661, 2022 Jun.

Article em En | MEDLINE | ID: mdl-34480682

Assuntos

Tratamento Farmacológico da COVID-19; SARS-CoV-2; Antivirais/química; Proteases 3C de Coronavírus; Cisteína Endopeptidases/química; Cisteína Endopeptidases/metabolismo; Humanos; Ligantes; Simulação de Acoplamento Molecular; Simulação de Dinâmica Molecular; Inibidores de Proteases/química; Proteínas não Estruturais Virais

Palavras-chave

ADME; Asinex library; CADD; Computer aided drug design; Covid-19; Docking; Hydrogen bond; Ligand; Molecular dynamics simulation; Optimization; RMSD; RMSF; SARS-CoV-2 Mpro protein; Schrodinger software; Virtual screening

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: SARS-CoV-2 / Tratamento Farmacológico da COVID-19 Tipo de estudo: Diagnostic_studies / Prognostic_studies / Risk_factors_studies / Screening_studies Limite: Humans Idioma: En Revista: Mol Divers Assunto da revista: BIOLOGIA MOLECULAR Ano de publicação: 2022 Tipo de documento: Article País de afiliação: Índia

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