EXPLORING INNOVATIVE INHIBITOR CANDIDATES TARGETING THE RHOF PROTEIN: AN IN-SILICO INVESTIGATION.
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Abstract
Cancer is a broad category of diseases characterized by untamed cell division and proliferation that damages nearby tissues and progresses to other parts of the body. The Rhof family, which is a subgroup of the broader Rhof family of tiny signaling G proteins, controls several physiological functions such as actin cytoskeleton, cell motility, and gene expression. Dysregulation or mutations in Rho GTPases can result in disorders such as cancer, as they are essential for cellular motility and proliferation. The present investigation assesses and validates the three-dimensional arrangement of the Rhof protein utilizing In-silico approaches. Virtual screening is underway to create potent inhibitors that selectively target the GTP interacting domain of the Rhof protein. The results of the research indicate that the amino acid residues ARG122, GLY123, ILE124 and PRO125, ARG166, ALA195, LEU196, LYS198, GLU200 ARG201, and LYS204 have strong interactions with ligands and significant influence on complex formation. Computational approaches reveal that the ADME features of screened ligand molecules suggest the optimum level of permissibility of drug-like properties. The utilization of Rhof structural information, active site details, and selected ligand molecules greatly aid in identifying new therapeutic structures for Rhof protein.
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Madhavi Latha Bingi
Molecular Modeling Research Laboratory, Department of Chemistry, Osmania University, Hyderabad – 500007, Telangana, India.
Vani Kondaparthi
Molecular Modeling Research Laboratory, Department of Chemistry, Osmania University, Hyderabad – 500007, Telangana, India.
Thirupathi Damera
Molecular Modeling Research Laboratory, Department of Chemistry, Osmania University, Hyderabad – 500007, Telangana, India.
Priyadarshini Gangidi
Molecular Modeling Research Laboratory, Department of Chemistry, Osmania University, Hyderabad – 500007, Telangana, India.
Hareesh Reddy Badepally
Molecular Modeling Research Laboratory, Department of Chemistry, Osmania University, Hyderabad – 500007, Telangana, India.
Mounika Badineni
Molecular Modeling Research Laboratory, Department of Chemistry, Osmania University, Hyderabad – 500007, Telangana, India.
Kiran Kumar Mustyala
Department of Chemistry, Nizam College, Osmania University, Hyderabad – 500001, Telangana, India.
Vasavi Malkhed
Molecular Modeling Research Laboratory, Department of Chemistry, Osmania University, Hyderabad – 500007, Telangana, India.
Department of Chemistry, University College of Science, Saifabad, Osmania University, Hyderabad – 500004, Telangana, India.