Molecular Docking and ADMET properties of Phytochemicals of plant Berberis brandisiana and Berberis lambertii on Leishmaniasis: An In-silico Analysis

Parasitic infections pose a significant global health challenge, particularly in economically disadvantaged regions. Leishmaniasis, caused by Leishmania parasites, remains a major concern due to its severe clinical manifestations and limited treatment options. This study explores the inhibition of cytochrome P450 enzyme sterol 14α-demethylase (CYP51) as a potential therapeutic strategy against Leishmania species. The Berberis brandisiana and Berberis lambertii plants have the potential to treat various diseases. It is also known to be enriched with multiple phytoconstituents that were subjected to molecular docking against CYP51. A molecular docking approach was utilized to screen natural phytochemicals for their inhibitory potential against CYP51. The binding interactions of 13 phytochemical compounds were analyzed using PyRx software, with Isoboldine and Oxycanthine showing the highest binding affinities. ADMET predictions confirmed their drug-like properties, indicating favorable pharmacokinetics and minimal toxicity. The findings highlight promising lead compounds for further development of anti-leishmanial drugs. Future research should focus on the experimental validation and optimization of these compounds for clinical applications.