Modern Chemistry & Applications

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 histone

Joint Event on 19^th International Conference on Medicinal Chemistry & Multi Targeted Drug Delivery & International Conference on Catalysis and Pyrolysis

November 05-06, 2018 | San Francisco, USA

Ioannis Grigoriadis

Biogenea Pharmaceuticals Ltd., Greece

Scientific Tracks Abstracts: Mod Chem Appl

Abstract:

The computational 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 reduction 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.

Biography :

Ioannis Grigoriadis has completed his PharmacistD at the age of 24 years from Aristotle University of Thessaloniki. He is the scientific director of Biogenea Pharmaceuticals Ltd., a premier biotechnology personalized cancer vaccination service organization. He has published more than 200 papers in reputed drug designing journals.

E-mail: jgrigoriadis@biogenea.gr