Benzimidazole and triazole rings are important pharmacophores, known to
exhibit various pharmacological activities in drug discovery. In this
study, it was purposed to synthesize new benzimidazole-triazole
derivatives and evaluate their antileishmanial activities. The targeted
compounds (5a–5h) were obtained after five chemical
reaction steps. The structures of the compounds were confirmed by
spectral data. The possible in vitro antileishmanial activities of the
synthesized compounds were evaluated against the Leishmania tropica
strain. Further, molecular docking and dynamics were performed to
identify the probable mechanism of activity of the test compounds. The
findings revealed that compounds 5a, 5d, 5e, 5f, and 5h inhibited the growth of Leishmania tropica
to various extents and had significant anti-leishmanial activities,
even if some orders were higher than the reference drug Amphotericin B.
On the other hand, compounds 5b, 5c, and 5g were
found to be ineffective. Additionally, the results of in silico studies
have presented the existence of some interactions between the compounds
and the active site of sterol 14-alpha-demethylase, a biosynthetic
enzyme that plays a critical role in the growth of the parasite.
Therefore, it can be suggested that if the results obtained from this
study are confirmed with in vivo findings, it may be possible to obtain
some new anti-leishmanial drug candidates.