Leveraging Computational Biology to Validate the Anticancer Efficacy of Jujube Against Tumor Protein 53-Mutated Mammary Carcinoma

Abstract

The study aim is to evaluate the anticancer efficacy of Ziziphus jujube, a natural product, employing in silico analysis (TP53 as its mutation as human breast cancer); protein to protein contact; and molecular docking with TP53 and ligands that were derived from Z. jujube. For this purpose, we did SNPs analysis and get the diseased or deleterious SNPs of TP53 protein using different online tools like SIFT, Polyphen, Polyphen-2, fuNTRp, SNAP2 (to identify pathogenic SNPs), SNP&GO, PhD-SNP, PredictSNP, MAPP, SNAP, MetaSNP, PANTHER (disease-associated SNPs), Mu-Pro, I-Mutant, and CONSURF (to check protein stability) were used. Post-translational modifications (PTMs) were detected by Musitedeep, Protein secondary structure by SOPMA, Protein to protein interaction by STRING, and gene ontology by QuickGo and DAVID. For molecular docking with ligands obtained from Jujube from PubChem, the Autodock Vina in PyRx virtual screening tool PyRx 0.8 was used. In the results, most of the software showed 56 to 57 SNPs diseased and deleterious and in docking all the ligands (3-O-vanilloyl ceanothin acid, 3-O-protocatechuoyl ceanothin acid, Alphitolic acid, Betulinaldehyde, Betulinic acid, Ceanothic acid, Isoceanotic acid, Pomolic acid, Pomonic acid, Saponins, and Ursonic acid) were docked with TP53 with at least 6.5 to 7.4 binding energy. It was found hydrogen, conventional hydrogen, pi-pi T shaped, and pi-sigma bonding in most of the interactions.  In conclusion, the Ziziphus jujube has an anticancer activity for mammary carcinoma.