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

QSAR based virtual screening derived identification of a novel hit as a SARS CoV-229E 3CLpro 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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Autores principales: R.D. Jawarkar, Ravindrakumar L. Bakal, Magdi E.A. Zaki, Sami Al-Hussain, Arabinda Ghosh, Ajaykumar Gandhi, Nobendu Mukerjee, Abdul Samad, Vijay H. Masand, Israa Lewaa
Formato: article
Lenguaje:EN
Publicado: Elsevier 2022
Materias:
HCoV SARS 3CLpro
GA-MLR
QSAR based virtual screening
Molecular docking and MD simulation
Lead
MMGBSA calculations
Chemistry
QD1-999
Acceso en línea:https://doaj.org/article/7b0fa53898a344f9a4ccc41cbe5d2f9b
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