• Uma Kumari (Corresponding first Author)
• Aditi Dwivedi (First Author)
• AnbuMegala Murugesan (Second Author)

Abstract: Computational methods are being used in drug discovery as a result of the growing need for efficient therapeutic interventions. This work focuses on using an in-silico method to find possible drug targets and examine how they interact with an AG-881 (Vorasidenib) inhibitor and NADPH in a human mutant complex. We evaluated the effectiveness of tovorafenib and curcumin as possible therapeutic agents using molecular docking, structural validation, and toxicity prediction. CB-Dock was used for molecular docking in order to assess binding affinities and interactions. The root-mean-square deviation (RMSD) for structural stability analysis was computed using PyMOL. To ascertain the safety profiles of the chosen compounds, toxicity evaluations were carried out using ProTox toxicity identification. Our results imply that Curcumin and Tovorafenib both show encouraging binding affinities and structural stability within the target stability analysis. Toxicity assessments were performed using ProTox to determine the safety profiles of the selected compounds. Our findings suggest that both Tovorafenib and Curcumin exhibit promising binding affinities and structural stability within the target complex, with Curcumin showing a favorable toxicity profile. This study highlights the potential of computational drug discovery in identifying novel therapeutic candidates, contributing to the advancement of precision medicine.

Keywords: Molecular docking; binding affinity; Tovorafenib; pharmacophore modelling; structural Analysis; AG-881 inhibitor

"IN-SILICO APPROACH FOR POTENTIAL DRUG TARGET IN HUMAN MUTANT COMPLEX WITH NADPH AND AG-881 INHIBITOR", International Journal of Emerging Technologies and Innovative Research (www.jetir.org), ISSN:2349-5162, Vol.12, Issue 2, page no.e127-e135, February-2025, Available :http://www.jetir.org/papers/JETIR2502413.pdf

"IN-SILICO APPROACH FOR POTENTIAL DRUG TARGET IN HUMAN MUTANT COMPLEX WITH NADPH AND AG-881 INHIBITOR", International Journal of Emerging Technologies and Innovative Research (www.jetir.org | UGC and issn Approved), ISSN:2349-5162, Vol.12, Issue 2, page no. ppe127-e135, February-2025, Available at : http://www.jetir.org/papers/JETIR2502413.pdf