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

Abstract

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.

Graphical Abstract

HIGHLIGHTS

• Deacetylbaccatin III, tasumatrol B, and taxawallin J were isolated from Taxus wallichiana.

• The isolated compounds showed good Antileishmanial activity as compared to tasumatrol B.

• The compounds showed good interactions against the TryR enzyme from Leishmania donovani.

Keywords:

• Taxol
• taxus williachiana zucc
• antileishmanial activity
• molecular docking

Disclosure statement

No potential conflict of interest was reported by the author(s).

Author’s contribution

Conceptualization, Methodology, Investigation, data collection and Writing-original manuscript: Mughal Qayum, Waqar Ahmad Kaleem, Abdur Rauf, Muslim Raza; Investigation, data collection: Mughal Qayum, Waqar Ahmad Kaleem, Abdur Rauf, Editing, analysis and proofreading: Najla AlMasoud, Taghrid S. Alomar, Zubair Ahmad, Rohit Sharma. All authors approved the submission of the final manuscript.

Data availability statement

The data associated data this project are cited in the main text of this article.

Additional information

Funding

Princess Nourah bint Abdulrahman University Researchers Supporting Project number (PNURSP2024R18), Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia.