Muhammad Imran, Tariq Javed, Asma Jabeen, Gul Mehnaz, Kalim Ullah, Nusrat Shaheen, Sofia Khalid, Muhammad Imran Amirzada, Muhammad Arafat Yameen, Rid Hasan S M Farid, Sajid Hussain Shah, Khalid Rauf, Gary Schenk, Ross Mcgeary, Luc Pieters, Muhammad Latif, Yasser Msa Al Kahraman, Muhammad Hassham Hassan Bin Asad.
Synthesis, characterization and docking studies of amide ligands as anti-leishmanial agents..
Pak J Pharm Sci Jan ;33(1):385-92.

Aim of this study was to synthesize new inhibitors on the basis of active site of aspartic protease enzyme and to evaluate their intended biological activity. A3D model of an enzyme was generated via homology modeling and series of novel amide ligands were synthesized by using a short high yield process, subsequently, analyzed in-silico and in-vitro anti-leishmanial activities. Characterization and identification was accomplished via NMR (H& C), infrared and mass spectroscopic techniques. Among all compound (4) was found to show significant activity (IC 58±0.01) against Leishmania major (L. major) species. Furthermore, docking studies confirmed the inhibition of a targeted enzyme that supported the interaction of potent compound (4) with key residues (aspartic protease) via hydrogen bonds. Present study conferred about novel compound (4) as a promising compound to antagonize L. major activities in future.

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