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Upgrading nirmatrelvir to inhibit SARS-CoV-2 Mpro via DeepFrag and free energy calculations.
Tam, Nguyen Minh; Nguyen, Trung Hai; Pham, Minh Quan; Hong, Nam Dao; Tung, Nguyen Thanh; Vu, Van V; Quang, Duong Tuan; Ngo, Son Tung.
Afiliação
  • Tam NM; Faculty of Basic Sciences, University of Phan Thiet, Phan Thiet City, Binh Thuan, Viet Nam.
  • Nguyen TH; Laboratory of Biophysics, Institute for Advanced Study in Technology, Ton Duc Thang University, Ho Chi Minh City, Viet Nam; Faculty of Pharmacy, Ton Duc Thang University, Ho Chi Minh City, Viet Nam.
  • Pham MQ; Institute of Natural Products Chemistry, Vietnam Academy of Science and Technology, Hanoi, Viet Nam; Graduate University of Science and Technology, Vietnam Academy of Science and Technology, Hanoi, Viet Nam.
  • Hong ND; University of Medicine and Pharmacy at Ho Chi Minh City, Ho Chi Minh City, Viet Nam.
  • Tung NT; Graduate University of Science and Technology, Vietnam Academy of Science and Technology, Hanoi, Viet Nam; Institute of Materials Science, Vietnam Academy of Science and Technology, Hanoi, Viet Nam. Electronic address: tungnt@ims.vast.ac.vn.
  • Vu VV; NTT Hi-Tech Institute, Nguyen Tat Thanh University, Ho Chi Minh City, Viet Nam.
  • Quang DT; Department of Chemistry, Hue University, Thua Thien Hue Province, Hue City, Viet Nam. Electronic address: dtquang@hueuni.edu.vn.
  • Ngo ST; Laboratory of Biophysics, Institute for Advanced Study in Technology, Ton Duc Thang University, Ho Chi Minh City, Viet Nam; Faculty of Pharmacy, Ton Duc Thang University, Ho Chi Minh City, Viet Nam. Electronic address: ngosontung@tdtu.edu.vn.
J Mol Graph Model ; 124: 108535, 2023 11.
Article em En | MEDLINE | ID: mdl-37295158
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: SARS-CoV-2 / COVID-19 Limite: Humans Idioma: En Revista: J Mol Graph Model Assunto da revista: BIOLOGIA MOLECULAR Ano de publicação: 2023 Tipo de documento: Article País de publicação: Estados Unidos
Texto completo
Adicionar na Minha BVS
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PubMed Links
Buscar no Google

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: SARS-CoV-2 / COVID-19 Limite: Humans Idioma: En Revista: J Mol Graph Model Assunto da revista: BIOLOGIA MOLECULAR Ano de publicação: 2023 Tipo de documento: Article País de publicação: Estados Unidos