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Structural analogues of existing anti-viral drugs inhibit SARS-CoV-2 RNA dependent RNA polymerase: A computational hierarchical investigation

Authors
  • Hasan, Md. Kamrul1
  • Kamruzzaman, Mohammad2
  • Bin Manjur, Omar Hamza2
  • Mahmud, Araf3
  • Hussain, Nazmul1
  • Alam Mondal, Muhammad Shafiul2
  • Hosen, Md. Ismail2
  • Bello, Martiniano4
  • Rahman, Atiqur2
  • 1 Department of Biochemistry and Molecular Biology, Tejgaon College, National University, Gazipur 1704, Bangladesh
  • 2 Department of Biochemistry and Molecular Biology, University of Dhaka, Dhaka 1000, Bangladesh
  • 3 Department of Genetic Engineering and Biotechnology, Shahjalal University of Science and Technology, Sylhet, 3114, Bangladesh
  • 4 Laboratorio de Diseño y Desarrollo de Nuevos Fármacos e Innovación Biotécnológica (Laboratory for the Design and Development of New Drugs and Biotechnological Innovation), Escuela Superior de Medicina, Instituto Politécnico Nacional, Plan de San Luis y Díaz Mirón, Ciudad de México 11340, Mexico
Type
Published Article
Journal
Heliyon
Publisher
Elsevier
Publication Date
Mar 05, 2021
Volume
7
Issue
3
Identifiers
DOI: 10.1016/j.heliyon.2021.e06435
PMID: 33693066
PMCID: PMC7934700
Source
PubMed Central
Keywords
License
Unknown

Abstract

COVID-19, RNA dependent RNA polymerase, Binding free energy, Molecular docking, Virtual screening, Molecular dynamics simulation.

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