ChemistrySelect · 2018 · 29 citations · 27 references
PharmacyMedicinal ChemistryPharmacologyDrug DesignDrug DiscoveryStructure-activity RelationshipsLead Compound DesignLigand-based DesignMolecular DockingOncology PharmacologyProtein-ligand DockingStructure-activity Relationship AnalysisActivitiesAnticancer ActivityAnticancer ChemotherapyDocking-based Drug DesignMedicinal Chemistry ApplicationsMolecular Docking Of InhibitorsQuinoline ChemistryQuinoline Synthesis
Abstract A new series quinoline‐2 H ‐1,2,4‐triazol‐3(4 H )‐ones 7 g‐n and 11 g‐n were designed and synthesized. Docking studies of title compounds with DNA (PDB: 1AU5) and with long‐chain enoyl‐acyl carrier protein reductase (InhA) enzyme (PDB ID: 4TZK) as anticancer and antitubercular targets showed good insights on the possible interactions. Further, the compounds were tested for in vitro anticancer activity against HeLa human cervix tumor cell line and also in vitro antitubercular activity against M. tuberculosis H37Rv [MTB] (ATCC‐27294). Some of the compounds exhibited promising activities in both the protocols. Hence, these compounds may be considered as pharmacological lead molecules of interest.
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