• Uma kumari
• Uma Kumari (First Author)
• Priya Arya (First Author)

This research navigates the intricate terrain of cancer biology, leveraging bioinformatics and chemoinformatic tools with a primary focus on molecular docking. Molecular docking and homology modeling take center stage, serving as crucial methods for predicting protein structures and facilitating drug discovery. The investigation zeros in on the Serine Dehydratase Like (SDSL) gene (with PDB ID: 2RKB) in the liver, unraveling mutations and structural alterations, particularly in the Pyridoxal-5'-Phosphate (PLP) cofactor. A diverse array of bioinformatics tools, including RasMol, BLAST, PyMol, and molecular docking simulations with AutoDock and CB-dock, is employed. Three drugs, Bevacizumab+Rituximab, L-Ornithine, and Pyridoxal 5'-phosphate, targeting an unknown residue in the amino acid sequence, form the basis for comprehensive visualization, analysis, and drug discovery with ligand-protein binding. Also, protein-protein binding was shown by using the PyMol command panel. The SAVES Server ensures the quality of the models, providing a robust foundation for further investigationsThe fusion of theoretical knowledge with real-world applications highlights the transformative capacity of computational tools in deciphering the intricate genetic and structural aspects of cancer. The inclusion of chemoinformatics extends the scope of this study, offering a holistic approach to deciphering the intricate mechanisms underlying cancer progression and potential therapeutic interventions. The study integrates techniques such as molecular docking, homology modeling, and chemoinformatic analyses to elucidate the structural intricacies of target molecules and assess their potential as therapeutic candidates. This research contributes not only to the advancement of our molecular understanding of cancer but also highlights the instrumental role of chemoinformatics in shaping contemporary oncology research. By synergizing molecular and chemoinformatic insights, this study offers a holistic perspective that can catalyze novel discoveries, therapeutic interventions, and personalized approaches in the ever-evolving landscape of human oncology.

Cancer biology, PLP, Molecular docking, SDSL, chemoinformatics, drug discovery, Structure analysis, PyMol

"MOLECULAR DOCKING APPROACH FOR HUMAN ONCOLOGY RESEARCH WITH CHEMOINFORMATIC", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.11, Issue 2, page no.a658-a666, February-2024, Available :http://www.jetir.org/papers/JETIR2402085.pdf

"MOLECULAR DOCKING APPROACH FOR HUMAN ONCOLOGY RESEARCH WITH CHEMOINFORMATIC", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.11, Issue 2, page no. ppa658-a666, February-2024, Available at : http://www.jetir.org/papers/JETIR2402085.pdf