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Volume 8, Issue 2 (Suppl) Chem Sci J 2017
ISSN: 2150-3494 CSJ, an open access journal Euro Chemistry 2017
May 11-13, 2017
May 11-13, 2017 Barcelona, Spain
4th European Chemistry Congress
Substituent effect on reactivity of βCCM: A computational study
Goncagul Serdaroglu
Cumhuriyet University, Turkey
β C compounds used in the treatment of many disease as a effective drug are obtained from both plants and marine organism
as a secondary metabolism product. Here, all DFT calculations conducted with 3 basis set such as 631G(d,p), 631+G(d,p) and
6311++G(d,p) in both the gas phase and the water phase have been performed to predict the most reactive structure among the
studied C1-substituted- N9-methyl-βCCM derivatives, which the substituent groups are that A (anthracen-9-yl), B (naphthalene-1-
yl), C (naphthalene-2-yl), D (6-methoxynaphthalene-2-yl), E (phenanthrene-9-yl). The structure A is predicted as the most reactive
structure in according to the quantum chemical descriptors such as the Energy Gap and global hardness values, that is, the Energy
Gap of structure A has the lowest value than the other structures. Also it is determined as the soft molecule among the studied
structures. As seem from Table 1, the calculated parameters are mostly compatible with each other to detemine the most reactive
structure ot the less reactive structure. This work is to aim to contribute to the future development of the new drug molecules using
the computational tools based on the quantum chemical descriptors.
Biography
Goncagul Serdaroglu has completed his PhD from Cumhuriyet University (2008) and postdoctoral studies from Auburn University (2013). Her major research
interests are on structural properties and chemical behavior of biologically and pharmacologically important molecules by using computational tools.
Goncagul Serdaroglu, Chem Sci J 2017, 8:2(Suppl)