repurposing

  • Open Access
    <em>In Silico</em> Structure-Based Repositioning of Approved Drugs for Spike Glycoprotein S2 Domain Fusion Peptide of SARS-CoV-2: Rationale from Molecular Dynamics and Binding Free Energy Calculations
    Research Article | Therapeutics and Prevention
    In Silico Structure-Based Repositioning of Approved Drugs for Spike Glycoprotein S2 Domain Fusion Peptide of SARS-CoV-2: Rationale from Molecular Dynamics and Binding Free Energy Calculations

    The present study provides the structural identification of the viable binding residues of the SARS-CoV-2 S2 fusion peptide region, which holds prime importance in the virus’s host cell fusion and entry mechanism. The classical molecular mechanics simulations were set on values that mimic physiological standards for a good approximation of the dynamic behavior of selected drugs in biological systems. The drug molecules screened and...

    Nishant Shekhar, Phulen Sarma, Manisha Prajapat, Pramod Avti, Hardeep Kaur, Anupam Raja, Harvinder Singh, Anusuya Bhattacharya, Saurabh Sharma, Subodh Kumar, Ajay Prakash, Bikash Medhi
  • Open Access
    Repurposing Didanosine as a Potential Treatment for COVID-19 Using Single-Cell RNA Sequencing Data
    Opinion/Hypothesis | Novel Systems Biology Techniques
    Repurposing Didanosine as a Potential Treatment for COVID-19 Using Single-Cell RNA Sequencing Data

    As of today (7 April 2020), more than 81,000 people around the world have died from the coronavirus disease 19 (COVID-19) pandemic. There is no approved drug or vaccine for COVID-19, although more than 10 clinical trials have been launched to test potential drugs. In an urgent response to this pandemic, I developed a bioinformatics pipeline to identify compounds and drug candidates to potentially treat COVID-19. This pipeline is based...

    Fadhl M. Alakwaa
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