Methods: This was specifically implemented for the first time by us to investigate the molecular mechanism underlying the potential addiction and toxicity of khat plant (Catha edulis). Khat chewing is a major public health and social problem growing globally. Khat is a controlled substance in some countries, such as Canada, Germany, United Kingdom, and United States, but it is prevalent in Saudi Arabia, Djibouti, Kenya, Uganda, Ethiopia, Somalia and Yemen4.
In this regard, we have integrated multiple in silico methods, including homology modeling, molecular docking, pharmacophore modeling and molecular dynamic simulations to study the potential addiction and toxicity of khat. Descriptive 3D database of Khat chemical constituents were constructed and potential molecular interactions of these constituents with respective receptors had been predicted.
Results and conclusions: This poster will discuss the predicted mechanism of khat psychoses, sexual dysfunction and cardiac related disorders. It will highlight the results of our investigation, which revealed that constituents of khat plant showed significant interaction with the 17-β hydroxy steroid dehydrogenase, β-1 adrenergic receptor and dopamine D2 receptor protein respectively.
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