Modelling and molecular dynamics simulation of novel anticancer ligand for restructuring mutant P53 into wild type Online publication date: Wed, 16-Nov-2022
by Ashik Chhetri; Moloy Roy; Aditi Gangopadhyay; Achintya Saha; Puja Mishra; Amit Kumar Halder; Souvik Basak
International Journal of Computational Biology and Drug Design (IJCBDD), Vol. 15, No. 2, 2022
Abstract: Mutant p53 is one key factor of cancer or cellular oncogenesis as mutant P53 loses its functions due to the unfolding of its loops, losing its dynamics, DNA-protein interaction, and thus losing its function. Thus, one of the key strategies for developing anti-cancer drugs may be to design leads that can revert mutant P53 to wild type P53. In this regard, we have designed two nitrogen-based heterocyclic ligands that are computationally revealed to revert mutant P53 to wild type. In addition, molecular dynamics simulation revealed a stable complex of the ligands with mutant P53, conformational flexibility of the ligand with the binding cleft and the loop, and structural reversal of the mutant P53 into a protein that mimics wild type P53. We claim this may be the promising lead of broad-spectrum anticancer drugs since it has the potential for functional reversal of mutant P53 in carcinogenic cells.
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