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Euro Green Chemistry 2019
Journal of Industrial and Environmental Chemistry | ISSN: 2591-7331 | Volume 3
CHEMISTRY AND
EURO GREEN CHEMISTRY
9
th
International Conference on
EVALUATION OF AN INVERSE MOLECULAR DESIGN ALGORITHM IN A MODEL BINDING
SITE FOR THE IN SILICO DESIGN OF A YEATS2 GENE BLOCKADOR FOR THE DEPLETION
OF YEATS2 AND ITS INTERACTIONS BETWEEN YEATS DOMAIN AND ACETYLATED HIS-
TONES FOR THE REDUCTION OF THE ATAC COMPLEX-DEPENDENT H3K9AC PROMOTER
LEVELS TARGETING TO THE DEACTIVATION OF THE ESSENTIAL NSCLC GENES
Grigoriadis J
Biogenea Pharmaceuticals Ltd., Greece
C
omputational molecular design is a useful tool in modern drug discovery. Virtual screening is an approach
that docks and then scores individual members of compound libraries. In contrast to this forward approach,
inverse approaches construct compounds from fragments, such that the computed affinity or a combination
of relevant properties is optimized. We have recently developed a new inverse approach to drug design based
on the dead-end elimination and A* algorithms employing a physical potential function. It has recently been
identified that the YEATS domain as a novel acetyllysine-binding module regulating the functional importance
of YEATS domain-containing proteins in human non-small cell lung cancer (NSCLC) for cancer cell growth and
survival. YEATS2 binds to acetylated histone H3 via its YEATS domain. Here, we have discovered for the first
time an in silico predicted and computer-aided molecular designed YEATS2 gene blockador for the reduc-
tion of YEATS2-containing ATAC co-localized complex with H3K27 acetylation (H3K27ac) promoters of actively
transcribed NSCLC genes as a histone H3K27ac inhibitor that regulates a transcriptional program essential
for NSCLC tumorigenesis by utilizing the MicrocrylaqTM cluster of algorithms for Large-Scale Protein-Ligand
Docking experiments. Computational chemistry, NSCLC genes, Protein-Ligand Docking experiments, ATAC
complex-dependent H3K9ac promoter, acetylated histones, docking, compounds libraries, MicrocrylaqTM
cluster of algorithms.
J Ind Environ Chem 2019, Volume 3 | DOI: 10.4066/2591-7331-C2-012
Accepted Abstracts