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ISSN 2063-5346
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Insilico Molecular Docking and Molecular Dynamics Analysis of Quercetin Compound with Exploration of Anti-cancer Disease

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Gunjan Tiwari1, Vikesh Kumar Shukla*2, Dr. Satyendra K. Rajput3
» doi: 10.48047/ecb/2023.12.10.524

Abstract

Quercetin, a natural anticancer drug, has shown promise in the treatment of ovarian, lung, and prostate cancer. Molecular dynamics simulations are an effective method for studying the structural and dynamic characteristics of biomolecules associated with cancer pathways in the context of cancer research. This paper presents a Molecular Dynamic Simulation study using GROMACS software with CHARMM35 forcefields to investigate the potential of the drug against different cancer-related proteins. RMSD was used to examine the stability, conformational changes, and dynamic behavior of proteins and complexes (Tyrosine Kinase Receptor (TKR)-Drug Quercetin Complex), while RMSF was utilized to measure the general fluctuation of proteins.

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