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  1. No Access

    Article

    Molecular docking and molecular dynamics studies of anti-allergic medicines as inhibitors against COVID-19

    The 2019-nCoV virus is a human-infectious coronavirus (CoV). The healthcare workers fighting this outbreak on the front lines have few treatment options available. The main warning symptoms of COVID-19, the di...

    Mrinal Kanti Si, Manoj R. Patle, Shraddha Pandey in Journal of Proteins and Proteomics (2023)

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    Article

    Exploiting σ-hole interaction to design small uncharged ligand molecules to stabilize G-quadruplex-DNA: a computational study

    Small neutral seleno molecules were designed to stabilize G-quadruplex-DNA to accelerate the death of cancer cells. A new approach was considered in this study to design new ligands to stabilize G-quadruplex-D...

    Mrinal Kanti Si, Anusuya Saha, Bishwajit Ganguly in Journal of Molecular Modeling (2020)

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    Article

    Probing the selective separation of potassium ion from sodium ion with cyclopentadienyl anion as receptor: a computational study

    A systematic computational study has been carried out using post-Hartree-Fock and density functional theory methods on half sandwich (M-Cp), sandwich (Cp-M-Cp), inversed sandwich (M-Cp-M), and multi-decker cha...

    Mittal L. Desai, Mrinal Kanti Si, Rabindranath Lo… in Journal of Molecular Modeling (2015)