COMPUTATIONAL STUDIES OF PURINE DERIVATIVE USING MULTIFORMS OF HUMAN POLYPEPTIDES 1 AS TARGET ENZYME FOR ANTICANCER AGENTS

Objective: This research was conducted to prove and estimate the activity of the newly designed compound by applying quantitative structure–activity
relationship (QSAR) study using Vlife molecular design suite (MDS) 2 software on various purine derivatives. These novels scaffolds/candidates,
which could have the potential to inhibit 5FSO would represent promising starting points as lead compounds and certainly aid the experimental
designing of anticancer drugs.
Materials and Methods: Purine derivatives are studied and based on the QSAR study new structures are drawn and predicted the biological activity
using the Vlife MDS Software-Module Name: QSAR Plus. Auto dock 1.2.6 software is a suite of automated docking tools. It is designed to predict how
small molecules, such a substrate or drug candidates, bind to receptors of the known 3D structure. 5FSO protein preparation and optimization, ligand
preparation and optimization, and docking simulations were carried out by using biological databases such as PubChem, Drug Bank, Protein Data
Bank.
Results: To estimate the activity, computational studies had been applied. In addition, the newly designed compound can be used as a scaffold to
design more purine compounds which may be a potent inhibitor of 5FSO protein.
Conclusion: The results depict as the newly designed molecules has better binding energy than standard drug and these compounds may possess
better anticancer activity.
Keywords: Anticancer, Purine derivative, Multiforms of human polypeptides 1, NUDT 1, Quantitative structure–activity relationship.