@article{article_201824, title={A COMPUTATIONAL STUDY ON RELATIONSHIP BETWEEN SOLUBILITY AND MOLECULAR STRUCTURE: LAMOTRIGINE}, journal={Journal of the Turkish Chemical Society Section A: Chemistry}, volume={2}, pages={39–41}, year={2015}, author={Serdaroğlu, Goncagul and Ortiz, J.}, abstract={<p>Lamotrigine as a voltage- gated sodium channel blocker is used in epilepsy and bipolar <br />disorder [1]. Unlike the other antiepileptics, it has fewer side- effects which make it unique <br />among antiepileptic agents. But there is still the solubility problem about it just like not <br />only antiepileptics but also the other drugs, in pharmaceutical industry. It is estimated that <br />40% of drug agents have low aqueous solubility [2, 3]. We have investigated in detail to <br />give clear explanation the solubility of Lamotrigine according to its relatedphysicochemical <br />properties. In this context, we have performed solvation calculations for <br />global minimum structure to obtain the thermodynamics about it, in different solvent <br />environment. And we also calculated partial atomic charges by MPA, NPA, CHELPG, ESP <br />methods to show electronic properties. Finally, EPT calculations with P3 and OVGF <br />approximations have been employed to calculate energy gap values. All calculations have <br />been performed by using the Gaussian 03W [4] package program. Isodensity version of <br />Polarized Continuum Model is used to obtain solvation energetics from 6-31g* and 6- <br />311++g** basis sets both HF and DFT methods. </p>}, number={2}, publisher={Turkish Chemical Society}