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Discovery of New Hydroxyethylamine Analogs against 3CLpro Protein Target of SARS-CoV-2: Molecular Docking, Molecular Dynamics Simulation, and Structure-Activity Relationship Studies.
Kumar, Sumit; Sharma, Prem Prakash; Shankar, Uma; Kumar, Dhruv; Joshi, Sanjeev K; Pena, Lindomar; Durvasula, Ravi; Kumar, Amit; Kempaiah, Prakasha; Rathi, Brijesh.
Affiliation
  • Kumar S; Department of Chemistry, Miranda House, University of Delhi, Delhi 110007, India.
  • Sharma PP; Laboratory for Translational Chemistry and Drug Discovery, Hansraj College, University of Delhi, Delhi 110007, India.
  • Shankar U; Descipline of Bioscience and Biomedical Engineering, Indian Institute of Technology, Indore, Simrol, Indore 453552, India.
  • Kumar D; Amity Institute of Molecular Medicine & Stem Cell Research (AIMMSCR), Amity University Uttar Pradesh, Sec-125, Noida 201313, India.
  • Joshi SK; Technology Advisor, Defence Research & Development Organization, HQ, Rajaji Marg, New Delhi 110011, India.
  • Pena L; Department of Virology, Aggeu Magalhaes Institute (IAM), Oswaldo Cruz Foundation (Fiocruz), Recife, 50670-420 Pernambuco, Brazil.
  • Durvasula R; Department of Medicine, Loyola University Stritch School of Medicine, 2160 South First Avenue, Chicago, Illinois 60153, United States.
  • Kumar A; Descipline of Bioscience and Biomedical Engineering, Indian Institute of Technology, Indore, Simrol, Indore 453552, India.
  • Kempaiah P; Department of Medicine, Loyola University Stritch School of Medicine, 2160 South First Avenue, Chicago, Illinois 60153, United States.
  • Poonam; Department of Chemistry, Miranda House, University of Delhi, Delhi 110007, India.
  • Rathi B; Laboratory for Translational Chemistry and Drug Discovery, Hansraj College, University of Delhi, Delhi 110007, India.
J Chem Inf Model ; 60(12): 5754-5770, 2020 12 28.
Article in En | MEDLINE | ID: mdl-32551639
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Full text: 1 Database: MEDLINE Main subject: Antiviral Agents / Ethanolamines / Coronavirus 3C Proteases / SARS-CoV-2 / COVID-19 Drug Treatment Type of study: Prognostic_studies Limits: Humans Language: En Journal: J Chem Inf Model Journal subject: INFORMATICA MEDICA / QUIMICA Year: 2020 Type: Article Affiliation country: India
Fulltext
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Full text: 1 Database: MEDLINE Main subject: Antiviral Agents / Ethanolamines / Coronavirus 3C Proteases / SARS-CoV-2 / COVID-19 Drug Treatment Type of study: Prognostic_studies Limits: Humans Language: En Journal: J Chem Inf Model Journal subject: INFORMATICA MEDICA / QUIMICA Year: 2020 Type: Article Affiliation country: India