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Title: Mono-, di- and tri- substituted S-triazine as anti cancer agents: A comparative molecular docking study
Authors: Joshi, Arpita Prasantini
Tripathi, Anuj
Prabhakar, Chetti
Keywords: 1,3,5-Triazine;Heat shock protein (HSP90);Docking study;S-triazine
Issue Date: Jun-2018
Publisher: NISCAIR-CSIR, India
Abstract: In this paper, a series of 1,3,5-triazine derivatives with mono-, di-, tri- substitutions at 2,4,6 positions of S-triazine have been designed. The molecular docking studies have been carried out against cancer therapeutic target protein (Heat Shock Protein 90, HSP90). The most active structure has been predicted based on the binding energy and mode of interactions of compounds with the help of molecular modeling software AUTODOCK Vina. Of all the substitutions (mono-, di- and tri-) of 1,3,5-triazine derivatives, trisubstituted triazine i.e. tri-4 shows better activity than mono- and di- substitutions having binding affinity −12.1 kcal/mol. This is due to the presence of strong π-π interactions of hydrophobic substituted part of 1,3,5-triazine with phenylalanine 138 (PHE138) present in the hydrophobic region of HSP90.
Page(s): 816-822
ISSN: 0975-0983(Online); 0376-4699(Print)
Appears in Collections:IJC-B Vol.57B(06) [June 2018]

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