Your browser doesn't support javascript.
Suramin, penciclovir, and anidulafungin exhibit potential in the treatment of COVID-19 via binding to nsp12 of SARS-CoV-2.
Dey, Sanjay Kumar; Saini, Manisha; Dhembla, Chetna; Bhatt, Shruti; Rajesh, A Sai; Anand, Varnita; Das, Hirendra Kumar; Kundu, Suman.
  • Dey SK; Center for Advanced Biotechnology and Medicine, Rutgers University, New Brunswick, New Jersey, USA.
  • Saini M; Department of Biochemistry, University of Delhi South Campus, New Delhi, India.
  • Dhembla C; Dr. B.R. Ambedkar Center for Biomedical Research, University of Delhi, Delhi, India.
  • Bhatt S; Department of Biochemistry, University of Delhi South Campus, New Delhi, India.
  • Rajesh AS; Department of Biochemistry, University of Delhi South Campus, New Delhi, India.
  • Anand V; Department of Biochemistry, University of Delhi South Campus, New Delhi, India.
  • Das HK; Department of Biosciences and Biotechnology, Fakir Mohan University, Odisha, India.
  • Kundu S; Department of Biochemistry, University of Delhi South Campus, New Delhi, India.
J Biomol Struct Dyn ; : 1-17, 2021 Nov 16.
Article in English | MEDLINE | ID: covidwho-2257032
ABSTRACT
COVID-19, for which no confirmed therapeutic agents are available, has claimed over 48,14,000 lives globally. A feasible and quicker method to resolve this problem may be 'drug repositioning'. We investigated selected FDA and WHO-EML approved drugs based on their previously promising potential as antivirals, antibacterials or antifungals. These drugs were docked onto the nsp12 protein, which reigns the RNA-dependent RNA polymerase activity of SARS-CoV-2, a key therapeutic target for coronaviruses. Docked complexes were reevaluated using MM-GBSA analysis and the top three inhibitor-protein complexes were subjected to 100 ns long molecular dynamics simulation followed by another round of MM-GBSA analysis. The RMSF plots, binding energies and the mode of physicochemical interaction of the active site of the protein with the drugs were evaluated. Suramin, Penciclovir, and Anidulafungin were found to bind to nsp12 with similar binding energies as that of Remdesivir, which has been used as a therapy for COVID-19. In addition, recent experimental evidences indicate that these drugs exhibit antiviral efficacy against SARS-CoV-2. Such evidence, along with the significant and varied physical interactions of these drugs with the key viral enzyme outlined in this investigation, indicates that they might have a prospective therapeutic potential in the treatment of COVID-19 as monotherapy or combination therapy with Remdesivir.
Keywords

Full text: Available Collection: International databases Database: MEDLINE Type of study: Experimental Studies / Observational study / Prognostic study Language: English Journal: J Biomol Struct Dyn Year: 2021 Document Type: Article Affiliation country: 07391102.2021.2000498

Similar

MEDLINE

...
LILACS

LIS


Full text: Available Collection: International databases Database: MEDLINE Type of study: Experimental Studies / Observational study / Prognostic study Language: English Journal: J Biomol Struct Dyn Year: 2021 Document Type: Article Affiliation country: 07391102.2021.2000498