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Antiviral phytocompounds "ellagic acid" and "(+)-sesamin" of Bridelia retusa identified as potential inhibitors of SARS-CoV-2 3CL pro using extensive molecular docking, molecular dynamics simulation studies, binding free energy calculations, and bioactivity prediction.
Umar, Abd Kakhar; Zothantluanga, James H; Aswin, Keerthic; Maulana, Saipul; Sulaiman Zubair, Muhammad; Lalhlenmawia, H; Rudrapal, Mithun; Chetia, Dipak.
Afiliación
  • Umar AK; Department of Pharmaceutics and Pharmaceutical Technology, Faculty of Pharmacy, Universitas Padjadjaran, Jatinangor, 45363 Bandung, Indonesia.
  • Zothantluanga JH; Department of Pharmaceutical Sciences, Faculty of Science and Engineering, Dibrugarh University, Dibrugarh, 786004 Assam, India.
  • Aswin K; Council of Scientific and Industrial Research-Institute of Genomics and Integrative Biology, New Delhi, 110020 India.
  • Maulana S; Department of Pharmacognosy and Phytochemistry, Faculty of Pharmacy, Airlangga University, Surabaya, Indonesia.
  • Sulaiman Zubair M; Department of Pharmacy, Faculty of Math and Natural Sciences, Universitas Tadulako, Palu City, Indonesia.
  • Lalhlenmawia H; Department of Pharmacy, Regional Institute of Paramedical and Nursing Sciences, Aizawl, 796001 Mizoram India.
  • Rudrapal M; Department of Pharmaceutical Chemistry, Rasiklal M. Dhariwal Institute of Pharmaceutical Education & Research, Pune, 411019 Maharashtra India.
  • Chetia D; Department of Pharmaceutical Sciences, Faculty of Science and Engineering, Dibrugarh University, Dibrugarh, 786004 Assam, India.
Struct Chem ; 33(5): 1445-1465, 2022.
Article en En | MEDLINE | ID: mdl-35571865
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Tipo de estudio: Prognostic_studies / Risk_factors_studies Idioma: En Revista: Struct Chem Año: 2022 Tipo del documento: Article País de afiliación: Indonesia Pais de publicación: Estados Unidos
Texto completo
Añadir a Mi BVS
Imprimir
XML
PubMed Links
Buscar en Google

Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Tipo de estudio: Prognostic_studies / Risk_factors_studies Idioma: En Revista: Struct Chem Año: 2022 Tipo del documento: Article País de afiliación: Indonesia Pais de publicación: Estados Unidos