<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Sinha, Noopur</style></author><author><style face="normal" font="default" size="100%">Chowdhury, Saikat</style></author><author><style face="normal" font="default" size="100%">Sarkar, Ram Rup</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Structural insight of NICD-MAML interactions: virtual screening, docking and molecular dynamics study for the identification of potential inhibitor</style></title><secondary-title><style face="normal" font="default" size="100%">Letters in Drug Design &amp; Discovery</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">free energy of binding</style></keyword><keyword><style  face="normal" font="default" size="100%">MAML</style></keyword><keyword><style  face="normal" font="default" size="100%">NICD</style></keyword><keyword><style  face="normal" font="default" size="100%">Notch signalling</style></keyword><keyword><style  face="normal" font="default" size="100%">potential inhibitor</style></keyword><keyword><style  face="normal" font="default" size="100%">ZINC01690699</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2016</style></year><pub-dates><date><style  face="normal" font="default" size="100%">JAN</style></date></pub-dates></dates><number><style face="normal" font="default" size="100%">4</style></number><publisher><style face="normal" font="default" size="100%">BENTHAM SCIENCE PUBL LTD</style></publisher><pub-location><style face="normal" font="default" size="100%">EXECUTIVE STE Y-2, PO BOX 7917, SAIF ZONE, 1200 BR SHARJAH, U ARAB EMIRATES</style></pub-location><volume><style face="normal" font="default" size="100%">13</style></volume><pages><style face="normal" font="default" size="100%">301-313</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p&gt;Activation of Notch signalling pathway is triggered by binding of NICD to transcription factor CSL and transcriptional co-activator MAML, which involves in various biological functions as well as progression of diseases. Recent prediction shows suppression of cancer causing genes of this pathway through inhibition of NICD-MAML interaction. Through virtual screening against ``NCI Diversity 3'' of Zinc database, we identified a potential inhibitor ``ZINC01690699'' (1-N,4-N-bis[3-(1H-benzimidazol-2-yl)phenyl]benzene-1,4-dicarboxamide; 1-N, 4-dicarboxamide) possessing highest binding affinity to block the two distinct Binding Sites of NICD to inhibit NICD-MAML interaction and also found the most imperative and essential Binding Site (Site I). Inhibition of this interaction caused by binding of ZINC01690699 is validated by protein-protein docking and the prolonged binding as well as stability of NICD-Inhibitor complex is supported by molecular dynamics simulation. The study not only identifies the best inhibitor but also proposes a potential drug for the treatment of cancers.&lt;/p&gt;</style></abstract><issue><style face="normal" font="default" size="100%">4</style></issue><custom3><style face="normal" font="default" size="100%">&lt;p&gt;Foreign&lt;/p&gt;</style></custom3><custom4><style face="normal" font="default" size="100%">&lt;p&gt;0.974&lt;/p&gt;</style></custom4></record></records></xml>