In vitro Leishmanicidal evaluation and molecular docking simulations of bioactive compounds from the bark of Taxus wallichiana

Leishmaniasis is a life-threatening parasitic infection causing endemic disease in various parts of the world, wherein the parasite (Leishmania donovani) develops resistance against available drugs. Therefore, there is an urgent need to develop new drugs, which is an open area of investigation for synthetic and natural products chemists. In this study, we isolated three compounds (deacetylbaccatin III, tasumatrol B, and taxawallin J) from Taxus wallichiana Zucc. Compounds were screened for antileishmanial activities, wherein Tasumatrol B exhibited good antileishmanial activity (IC₅₀ value of 13.1 µg/mL) followed by 4-Taxawallin J and 4-deacetylbaccatin III, respectively. Considering the importance of these isolated compounds, a study was conducted to correlate the in vitro results with an in silico study. Compounds showed an intermediate type of Antileishmanial activity. Nonetheless, these compounds may open a new frontier in the design and development of drugs against Leishmaniases.