• POOJA PARASHAR Department of Bioinformatics, BioNome, Bangaluru, Karnataka, India.
  • SAMEER SHARMA Department of Bioinformatics, BioNome, Bangaluru, Karnataka, India.



Anti-cancer, CADD, Drug Discovery, SBVS, Autodock


Objective: Brain tumor is a formidable challenge for drug development, and drugs derived from many advanced technologies are being tested in clinical trials. Synaptosomal-associated protein of 25 kDa (SNAP25) is a membrane-binding protein in neurons and it is critical in neurotransmission for the fusion of plasma membrane and synaptic vesicle making it a prime target to address brain tumors. The SNAP-25 gene is responsible for personality disorders, schizophrenia, attention deficit, and hyperactivity disorder in human beings. It is recently discovered, that this protein is responsible for brain cancer as well.

Methods: In the present research, 17 investigational and experimental anticancer drugs were selected from the PubChem and DrugBank databases to identify potential inhibitors with high stability to treat mutated SNAP25 protein. For this purpose, we have used the structure-based virtual screening technique wherein, the candidate molecules are computationally docked into the 3D structure of the biological. The docking was achieved in PyRx 0.8 software and the drugs were then ranked based on their predicted binding affinity or complementarity to the binding site.

Results: Based on the ligand binding energy, the top six compounds having greater inhibitory effects towards SNAP25 were selected and then visualized with Pymol and Biovia visualizers. The compound Crenolanib has better pharmacological properties and demonstrated higher binding affinities with the target protein. Therefore, this Crenolanib docked confirmations were appraised for molecular dynamic simulations.

Conclusion: The study concluded that the anticancer drug Crenolanib exerted inhibitory potential against the mutated protein SNAP-25 and therefore it can be exploited as a cancer modulator to address brain tumors.


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