AI Article Synopsis
- Anti-epileptic drugs (AEDs) pose a risk of causing neural tube defects in pregnant women, leading to concerns about their safety during pregnancy.
- A study explored the interaction between major AEDs and human placental cadherin protein (hp-cadherin) to understand its role in teratogenic effects and the influence of Ca(2+) ions on the protein's function.
- Results indicated that four AEDs—Gabapentin, Pregabalin, Remacimide, and Vigabatrin—showed a strong affinity for hp-cadherin, highlighting its potential involvement in the drugs' teratogenic properties, with Ca(2+) ions essential for the protein’s effective functioning.
Article Abstract
Anti-epileptic drugs (AEDs) have high risk of teratogenic side effects, including neural tube defects while mother is on AEDs for her own prevention of convulsions during pregnancy. The present study investigated the interaction of major marketed AEDs and human placental (hp)-cadherin protein, in-silico, to establish the role of hp-cadherin protein in teratogenicity and also to evaluate the importance of Ca(2+) ion in functioning of the protein. A set of 21 major marketed AEDs were selected for the study and 3D-structure of hp-cadherin was constructed using homology modelling and energy minimized using MD simulations. Molecular docking studies were carried out using selected AEDs as ligand with hp-cadherin (free and bound Ca(2+) ion) to study the behavioural changes in hp-cadherin due to presence of Ca(2+) ion. The study reflected that four AEDs (Gabapentin, Pregabalin, Remacimide and Vigabatrine) had very high affinity towards hp-cadherin and thus the later may have prominent role in the teratogenic effects of these AEDs. From docking simulation analysis it was observed that Ca(2+) ion is required to make hp-cadherin energetically favourable and sterically functional.
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| http://dx.doi.org/10.1016/j.compbiolchem.2015.11.003 | DOI Listing |
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