Molecular docking studies on quinazoline antifolate derivatives as human thymidylate synthase inhibitors.
We have performed molecular docking on quinazoline antifolates complexed with human thymidylate synthase to gain insight into the structural preferences of these inhibitors. The study was conducted on a selected set of one hundred six compounds with variation in structure and activity. The structural analyses indicate that the coordinate bond interactions, the hydrogen bond interactions, the van der Waals interactions as well as the hydrophobic interactions between ligand and receptor are responsible simultaneously for the preference of inhibition and potency. In this study, fast flexible docking simulations were performed on quinazoline antifolates derivatives as human thymidylate synthase inhibitors. The results indicated that the quinazoline ring of the inhibitors forms hydrophobic contacts with Leu192, Leu221 and Tyr258 and stacking interaction is conserved in complex with the inhibitor and cofactor.
Srivastava
Vivek
V
Department of Biotechnology, Meerut Institute of Engineering & Technology, Meerut-250005; Department of Biotechnology, Institute of Engineering & Technology, UP Technical University, Sitapur Road, Lucknow 226021.
Gupta
Satya Prakash
SP
Siddiqi
Mohd Imran
MI
Mishra
Bhartendu Nath
BN