Plausible blockers of Spike RBD in SARS-CoV2-molecular design and underlying interaction dynamics from high-level structural descriptors.

Basu, Sankar; Chakravarty, Devlina; Bhattacharyya, Dhananjay; Saha, Pampa; Patra, Hirak K

Basu, Sankar; Chakravarty, Devlina; Bhattacharyya, Dhananjay; Saha, Pampa; Patra, Hirak K.

Afiliação

Basu S; Department of Microbiology, Asutosh College (affiliated to University of Calcutta), Kolkata, 700026, West Bengal, India. nemo8130@gmail.com.
Chakravarty D; Department of Chemistry, University of Rutgers-Camden, Camden, 08102, NJ, USA.
Bhattacharyya D; Computational Science Division, Saha Institute of Nuclear Physics, Kolkata, 700064, West Bengal, India.
Saha P; Department of Neurological Surgery, University of Pittsburgh, Pittsburgh, PA, 15213, USA.
Patra HK; Department of Surgical Biotechnology, Division of Surgery and Interventional Science, University College London, London, NW3 2PF, UK.

J Mol Model ; 27(6): 191, 2021 May 31.

Article em En | MEDLINE | ID: mdl-34057647

Assuntos

SARS-CoV-2/patogenicidade; Glicoproteína da Espícula de Coronavírus/antagonistas & inibidores; Enzima de Conversão de Angiotensina 2/metabolismo; Sítios de Ligação/fisiologia; COVID-19/metabolismo; COVID-19/transmissão; COVID-19/virologia; Humanos; Pulmão/metabolismo; Pulmão/virologia; Ligação Proteica/fisiologia; Internalização do Vírus

Palavras-chave

COVID-19; Competitive inhibitor; Complementarity; Homology-based threading in rational protein design; Protein design; SARS-CoV-2

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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Glicoproteína da Espícula de Coronavírus / SARS-CoV-2 Idioma: En Ano de publicação: 2021 Tipo de documento: Article

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