A molecular modeling study to identify novel anticancer phytocompounds against the Tankyrase 1 protein

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Tankyrase 1 is considered a promising target for various cancer treatments. The inhibition of Tankyrase 1 has long been considered as a substantial challenge for cancer therapy due to its on-target intestinal toxicity. Therefore, an effort was taken to identify novel and potent inhibitors of Tankyrase 1 target by employing various computational approaches from the natural products library. Hence, in our study, we employed integrated pharmacophore strategies, docking and binding energy of the 1574 compounds from the NPACT database against the Tankyrase 1 target. Two anti-cancerous moieties from this database have yielded better docking scores alongside their superior binding free energies than the XAV939 (reference). The root mean square deviation (RMSD) and H-bond etc. were also evaluated for both the hit molecules (Taxiresinol and 5-O-caffeoylshikimic acid) through dynamics simulation studies for 50 ns. Both the compounds depict a constant deviation in comparison with the reference compound. Altogether, our study uncovers two best hits that could be promising drug candidates against cancer.