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Repurposing of anti-lung cancer drugs as multi-target inhibitors of SARS-CoV-2 proteins: An insight from molecular docking and MD-simulation study.
Reza, Rahimasoom; Dutta, Tanmoy; Baildya, Nabajyoti; Ghosh, Narendra Nath; Khan, Abdul Ashik; Das, Rajesh Kumar.
  • Reza R; Department of Chemistry, University of North Bengal, Darjeeling, 734013, India. Electronic address: rahimasoom888@gmail.com.
  • Dutta T; Department of Chemistry, JIS College of Engineering, Kalyani, 741235, India. Electronic address: dutta.tanmoy88@gmail.com.
  • Baildya N; Department of Chemistry, University of Kalyani, Kalyani, 741235, India. Electronic address: nabajyotibaildya@gmail.com.
  • Ghosh NN; Department of Chemistry, University of Gour Banga, Mokdumpur, Malda, 732103, India. Electronic address: ghosh.naren13@gmail.com.
  • Khan AA; Department of Chemistry, Darjeeling Government College, Darjeeling, 734101, India. Electronic address: abdulashik0@gmail.com.
  • Das RK; Department of Chemistry, University of North Bengal, Darjeeling, 734013, India. Electronic address: rajeshnbu@gmail.com.
Microb Pathog ; 169: 105615, 2022 Aug.
Article in English | MEDLINE | ID: covidwho-1946063
ABSTRACT
Herein we have selected seventeen anti-lung cancer drugs to screen against Mpro, PLpro and spike glycoproteins of SARS-CoV-2to ascertain the potential therapeutic agent against COVID-19. ADMET profiling were employed to evaluate their pharmacokinetic properties. Molecular docking studies revealed that Capmatinib (CAP) showed highest binding affinity against the selected proteins of SARS-CoV-2. Molecular Dynamics (MD) simulation and the analysis of RMSD, RMSF, and binding energy confirmed the abrupt conformational changes of the proteins due to the presence of this drug. These findings provide an opportunity for doing advanced experimental research to evaluate the potential drug to combat COVID-19.
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Full text: Available Collection: International databases Database: MEDLINE Main subject: COVID-19 Drug Treatment / Neoplasms / Antineoplastic Agents Type of study: Experimental Studies Limits: Humans Language: English Journal: Microb Pathog Journal subject: Communicable Diseases / Microbiology Year: 2022 Document Type: Article

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Full text: Available Collection: International databases Database: MEDLINE Main subject: COVID-19 Drug Treatment / Neoplasms / Antineoplastic Agents Type of study: Experimental Studies Limits: Humans Language: English Journal: Microb Pathog Journal subject: Communicable Diseases / Microbiology Year: 2022 Document Type: Article