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Modelling the structural and reactivity landscapes of tucatinib with special reference to its wavefunction-dependent properties and screening for potential antiviral activity.
Alsalme, Ali; Pooventhiran, T; Al-Zaqri, Nabil; Rao, D Jagadeeswara; Rao, Siriki Srinivasa; Thomas, Renjith.
Afiliação
  • Alsalme A; Department of Chemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia.
  • Pooventhiran T; Department of Chemistry, St. Berchmans College (Autonomous), Changanassery, Kerala, India.
  • Al-Zaqri N; Department of Chemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia.
  • Rao DJ; Department of Physics, Dr. Lankapalli Bullayya College, Visakhapatnam, Andhra Pradesh, India.
  • Rao SS; Department of Physics, Mrs. A.V.N.College, Visakhapatnam, Andhra Pradesh, India.
  • Thomas R; Department of Chemistry, St. Berchmans College (Autonomous), Changanassery, Kerala, India. renjith@sbcollege.ac.in.
J Mol Model ; 26(12): 341, 2020 Nov 16.
Artigo em Inglês | MEDLINE | ID: mdl-33200284
ABSTRACT
HER-2 type breast cancer is one of the most aggressive malignancies found in women. Tucatinib is recently developed and approved as a potential medicine to fight this disease. In this manuscript, we present the gross structural features of this compound and its reactivity and wave function properties using computational simulations. Density functional theory was used to optimise the ground state geometry of the molecule and molecular docking was used to predict biological activity. As the electrons interact with electromagnetic radiations, electronic excitations between different energy levels are analysed in detail using time-dependent density functional theory. Various intermolecular and intermolecular interactions are analysed and reaction sites for attacking electrophiles and nucleophiles identified. Information entropy calculations show that the compound is inherently stable. Docking with COVID-19 proteins show docking score of - 9.42, - 8.93, - 8.45 and - 8.32 kcal/mol respectively indicating high interaction between the drug and proteins. Hence, this is an ideal candidate to study repurposing of existing drugs to combat the pandemic.
Assuntos
Texto completo: Disponível Coleções: Bases de dados internacionais Base de dados: MEDLINE Assunto principal: Antivirais / Oxazóis / Inibidores de Proteases / Piridinas / Quinazolinas / Proteínas não Estruturais Virais / Elétrons / Betacoronavirus / Antineoplásicos Tipo de estudo: Estudo diagnóstico / Estudo prognóstico / Estudo de rastreamento Limite: Humanos Idioma: Inglês Revista: J Mol Model Assunto da revista: Biologia Molecular Ano de publicação: 2020 Tipo de documento: Artigo País de afiliação: Arábia Saudita

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Texto completo: Disponível Coleções: Bases de dados internacionais Base de dados: MEDLINE Assunto principal: Antivirais / Oxazóis / Inibidores de Proteases / Piridinas / Quinazolinas / Proteínas não Estruturais Virais / Elétrons / Betacoronavirus / Antineoplásicos Tipo de estudo: Estudo diagnóstico / Estudo prognóstico / Estudo de rastreamento Limite: Humanos Idioma: Inglês Revista: J Mol Model Assunto da revista: Biologia Molecular Ano de publicação: 2020 Tipo de documento: Artigo País de afiliação: Arábia Saudita
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