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conferenceseries
.com
Volume 8
Medicinal Chemistry
ISSN: 2161-0444
Medicinal Chemistry 2018
June 14-15, 2018
June 14-15, 2018 | Barcelona, Spain
10
th
World Congress on
Medicinal Chemistry and Drug Design
High-throughput virtual screening of chalcone compounds against diverse targets-development and
use of a specific chalcone virtual library
Arthur F D Sarron
and
Kevin A Lobb
Rhodes University, South Africa
T
he chalcone family of compounds are well-known for their different therapeutic properties including anti-inflammatory,
anti-microbial or anti-cancer activities, although the mechanism in many cases is not well understood. The generation
of a virtual library mimicking the aldol condensation was effected with a view to expansion with aliphatic side chains as a
result of alkyl halide reactivity. This virtual library was based on a very specific set of criteria with respect to substituents and
with availability of the starting materials (substituted acetophenones and benzaldehyde derivatives) from suppliers for actual
experimental work. The resulting 8063 compounds in the library were subjected to semiempirical AM1 geometry optimizations
with the use of Gaussian 09, prior to virtual screening (docking using Autodock Vina) against 17 targets including HIV-1
integrase, MRSA pyruvate kinase, HSP09, COX-1, COX-2, ALR2, MAOA and AMOB, acetyl choline esterase A and B and
PLA2 (including more than one enzymatic structure where conformers are available). The choice of targets related to the
existence in the literature of similar compounds to those in this library having experimental activities against these targets.
Lead compounds have been identified, and molecular dynamics has provided information about the strength of binding in
several cases.
sarronarthur@gmail.comMed chem (Los Angeles) 2018, Volume 8
DOI: 10.4172/2161-0444-C1-040