TY  - JOUR
T1  - A COMPUTATIONAL STUDY ON RELATIONSHIP BETWEEN SOLUBILITY AND MOLECULAR STRUCTURE: LAMOTRIGINE
AU  - Serdaroğlu, Goncagul
AU  - Ortiz, J.
PY  - 2015
DA  - January
JF  - Journal of the Turkish Chemical Society Section A: Chemistry
JO  - JOTCSA
PB  - Turkish Chemical Society
WT  - DergiPark
SN  - 2149-0120
SP  - 39
EP  - 41
VL  - 2
IS  - 2
LA  - en
AB  - Lamotrigine as a voltage- gated sodium channel blocker is used in epilepsy and bipolardisorder [1]. Unlike the other antiepileptics, it has fewer side- effects which make it uniqueamong antiepileptic agents. But there is still the solubility problem about it just like notonly antiepileptics but also the other drugs, in pharmaceutical industry. It is estimated that40% of drug agents have low aqueous solubility [2, 3]. We have investigated in detail togive clear explanation the solubility of Lamotrigine according to its relatedphysicochemicalproperties. In this context, we have performed solvation calculations forglobal minimum structure to obtain the thermodynamics about it, in different solventenvironment. And we also calculated partial atomic charges by MPA, NPA, CHELPG, ESPmethods to show electronic properties. Finally, EPT calculations with P3 and OVGFapproximations have been employed to calculate energy gap values. All calculations havebeen performed by using the Gaussian 03W [4] package program. Isodensity version ofPolarized Continuum Model is used to obtain solvation energetics from 6-31g* and 6-311++g** basis sets both HF and DFT methods.
UR  - https://dergipark.org.tr/en/pub/jotcsa/issue//201824
L1  - https://dergipark.org.tr/en/download/article-file/396493
ER  -