Phase Transformation of Triclabendazole at High Pressures

What is it about?

We used DFT based computational method to identify phase transformation between two forms of triclabendazole at different pressures and temperatures. Why we studied phase transition between two forms of triclabendazole because these two forms can interchange over different physical conditions (i.e., temperature or pressure). Moreover these forms possess different chemical and physical properties most importantly solubility rate which can affect the performance of medicine.

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Photo by julien Tromeur on Unsplash

Photo by julien Tromeur on Unsplash

Why is it important?

Fascioliasis, known as liver fluke disease, is a water- and food-borne zoonotic disease caused by two parasite species of Fasciola: the Fasciola hepatica and Fasciola gigantica; it affects a large number of animals, predominantly goats, sheep, and cattle. Human fascioliasis is mainly caused by consuming wild aquatic which is categorized as a plant or food-borne parasitic infection. According to the WHO, fascioliasis is a parasitic neglected tropical disease. Over the past two decades, human fascioliasis obtained significance as an essential parasitic infection in humans. The common occurrence of human fascioliasis is due to frequent intake of metacercaria encysted vegetables or through contaminated water, especially in Bolivia, Peru, Cuba, China, Iran, Vietnam, and Egypt. Human fascioliasis has become a serious concern due to nearly 2.5 million people being infected all around the world, and approximately 180 million are at risk. Moreover, estimations claim the rise of affected peoples from 2 million, up to 17 million peoples, or even higher, which depends on unknown situations in Asia and Africa. Triclabendazole (TCBZ) is a benzimidazole anthelmintic that has a specific flukicidal effect in small and large domestic ruminants against mature and immature stages of Fasciola gigantica and Fasciola hepatica. Over two decades, TCBZ has been used as the only drug of choice in treating liver fluke diseases in livestock and recently has been used successfully to treat humans affected by fascioliasis. TCBZ has been used in many parts of the world after its approval in Egypt and France in 1997 and 2002, respectively. More recently, the US Food and Drug Administration (FDA) approved TCBZ to treat human fascioliasis.

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