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Khadka B. Chhetri on Muck Rack

Khadka B. Chhetri

As seen in: Nature, BioRxiv
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Articles

In silico evaluation of FDA-approved antivirals and corticosteroids against SARS-CoV-2

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By Khadka B. Chhetri, Rajesh Poudel, Amar Sunar
| Nature Verified
Abstract The work provides computational insights into the binding mechanisms of pharmaceutical drugs Baloxavir Marboxil (BM), Dexamethasone (DM), and Remdesivir (RD) with SARS-CoV-2 protein using molecular docking, molecular dynamics (MD) simulations, and density functional theory (DFT) analyses. The aim is to identify strong inhibitors that can be repurposed as antiviral drugs.
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AT vs. GC binding of protamine-template: A microscopic understanding through molecular dynamics and binding free energies

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By Sandip Mandal, Yun Hee Jang, Yves Lansac, Khadka B. Chhetri
| BioRxiv
Abstract Protamine, an arginine-rich protein, compacts DNA more tightly than histones in somatic cells, yet its sequence-specific binding remains unclear. Using all-atom MD simulations with an arginine-rich short cationic peptide that mimics the protamine characteristics, we discovered distinct sequence preferences: the peptide binds preferentially to GC-rich sequences in the major groove and AT-rich sequences in the minor groove.
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