Insights from <i>in silico</i> study of receptor energetics of SARS-CoV-2 variants

Dhami, Lokendra Singh; Dahal, Prabin; Thapa, Bidhya; Gautam, Narayan; Pantha, Nurapati; Adhikari, Rameshwar; Adhikari, Narayan Prasad

doi:10.1039/d3cp04997c

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Cited by 2 publications

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SARS-CoV-2 and variants: Alternative therapies to avert COVID-19

Singh,

Mal,

Sharma

et al. 2025

Metagenomics

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SARS-CoV-2 and variants: Alternative therapies to avert COVID-19

Singh,

Mal,

Sharma

et al. 2025

Metagenomics

View full text Add to dashboard Cite

Investigating molecular interactions between Kaiso and nuclear co-repressor using molecular simulations

Thapa,

Adhikari

2024

AIP Advances

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Zinc finger (ZF) protein Kaiso mediates the transcription repression by binding with methylated DNA through ZF domains and recruiting the nuclear receptor co-repressor (NCoR) complex via its BTB/POZ (Broad complex, Tramtrack, Bric-à-brac/Pox virus and Zinc finger) domain. Investigating the molecular mechanism of interactions of Kaiso with the NCoR protein is essential to understand the role of Kaiso in the transcription repression process. A detailed study on the binding mechanism of Kaiso with the NCoR complex is still lacking due to the intrinsically disordered nature of the NCoR protein. In this work, we employed molecular modeling, docking, and molecular dynamics simulation to investigate the formation of the Kaiso–NCoR complex. We modeled the complex and predicted the key interacting residues as well as the interfacial interaction involved in the binding of Kaiso with NCoR. Our results reveal that various inter-protein interactions, such as salt bridges, hydrogen bonds, and hydrophobic interactions between the interfacial residues, play crucial roles in forming and stabilizing the Kaiso–NCoR complex. Our investigations provide molecular insights into how Kaiso recruits the NCoR complex via its BTB/POZ domain and mediates transcription repression.

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Insights from in silico study of receptor energetics of SARS-CoV-2 variants

Abstract: The emergence of new variants of the novel coronavirus SARS-CoV-2 with increased infectivity, superior virulence, high transmissibility, and unmatched immune escape has demonstrated the adaptability and evolutionary fitness of the...

Cited by 2 publications

References 41 publications

SARS-CoV-2 and variants: Alternative therapies to avert COVID-19

SARS-CoV-2 and variants: Alternative therapies to avert COVID-19

Investigating molecular interactions between Kaiso and nuclear co-repressor using molecular simulations

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