Bulletin of ANPA

Abstract submitted to ANPA Conference July 14–16, 2023

Volume 5, Number 1

Biological, Medical, Soft Matter and Chemical Physics

Abstract ID: ANPA2023-N00026

Abstract:

ANPA2023-N00026: Molecular dynamics simulations-based investigation of HDAC7-MEF2A molecular interactions

Authors:

• Narayan Gautam; Central Department of Physics, Kirtipur, Nepal

• Prem P. Chapagain;

• Narayan P. Adhikari;

• Purushottam B. Tiwari;

Molecular dynamics simulations-based investigation of HDAC7-MEF2A molecular interactions Narayan Gautam1, Prem P. Chapagain2, Narayan P. Adhikari1, and Purushottam B. Tiwari3 Affiliations: 1Tribhuvan University, Kathmandu, Nepal; 2Florida International University, Mi-ami, FL, USA; 3Georgetown University, Washington, D.C., USA Corresponding Email: chapagap@fiu.edu; narayan.adhikari@cdp.tu.edu.np; pbt7@georgetown.edu Abstract Interactions between histone deacetylase 7 (HDAC7) and myocyte enhancer factor 2 (MEF2) regulate MEF2 activity. In the past, experimental studies were carried out for the interactions between these proteins and determined range of amino acids that are responsible for interactions. Despite prior experimental studies, to the best of our knowledge, there are no investigations characterizing the complex formation leading to identification of amino acid residues. In this study, we first modelled the HDAC7-MEF2A complex using AlphaFold and then conducted molecular dynamics (MD) simulations of the complex. Our analysis of MD simulations trajectories explored key amino acid residues that are involved in the complex formation through different interactions.

To cite this abstract, use the following reference: https://anpaglobal.org/conference/2023/ANPA2023-N00026