02045nas a2200241   4500008004100000022001400041245015200055210006900207260011100276300001200387490000700399520109900406653002701505653000901532653000901541653002101550653002401571653001701595100001801612700002201630700002101652856013001673       2016                        eng d  a1570-180800aStructural insight of NICD-MAML interactions: virtual screening, docking and molecular dynamics study for the identification of potential inhibitor0 aStructural insight of NICDMAML interactions virtual screening do  aEXECUTIVE STE Y-2, PO BOX 7917, SAIF ZONE, 1200 BR SHARJAH, U ARAB EMIRATESbBENTHAM SCIENCE PUBL LTDcJAN  a301-3130 v133 a<p>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.</p>10afree energy of binding10aMAML10aNICD10aNotch signalling10apotential inhibitor10aZINC016906991 aSinha, Noopur1 aChowdhury, Saikat1 aSarkar, Ram, Rup  uhttps://library.ncl.res.in/content/structural-insight-nicd-maml-interactions-virtual-screening-docking-and-molecular-dynamics