QSAR based virtual screening derived identification of a novel hit as a SARS CoV-229E 3CL(pro) Inhibitor: GA-MLR QSAR modeling supported by molecular Docking, molecular dynamics simulation and MMGBSA calculation approaches

Congruous coronavirus drug targets and analogous lead molecules must be identified as quickly as possible to produce antiviral therapeutics against human coronavirus (HCoV SARS 3CLpro) infections. In the present communication, we bear recognized a HIT candidate for HCoV SARS 3CLpro inhibition. Four...

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Detalles Bibliográficos
Autores principales: Jawarkar, R.D., Bakal, Ravindrakumar L., Zaki, Magdi E.A., Al-Hussain, Sami, Ghosh, Arabinda, Gandhi, Ajaykumar, Mukerjee, Nobendu, Samad, Abdul, Masand, Vijay H., Lewaa, Israa
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Author(s). Published by Elsevier B.V. on behalf of King Saud University. 2022
Materias:
Original Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8524701/
https://www.ncbi.nlm.nih.gov/pubmed/34909066
http://dx.doi.org/10.1016/j.arabjc.2021.103499

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8524701/
https://www.ncbi.nlm.nih.gov/pubmed/34909066
http://dx.doi.org/10.1016/j.arabjc.2021.103499

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