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Pak J Pharm Sci ; 33(1(Supplementary)): 385-392, 2020 Jan.
Article in English | MEDLINE | ID: mdl-32122872

ABSTRACT

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 (H1& C13), infrared and mass spectroscopic techniques. Among all compound (4) was found to show significant activity (IC50 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.


Subject(s)
Amides/chemical synthesis , Antiprotozoal Agents/chemical synthesis , Leishmania/drug effects , Molecular Docking Simulation/methods , Amides/metabolism , Amides/pharmacology , Antiprotozoal Agents/metabolism , Antiprotozoal Agents/pharmacology , Leishmania/metabolism , Ligands , Molecular Structure , Protein Structure, Secondary , Structure-Activity Relationship
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