Docking of small molecules in the receptor binding site is a vital part of structure based drug design. The current study deals with the synthesis and evaluation of Nitromethane substituted Chalcone derivatives with various targets of Mycobacterium Tuberculosis and Antimicrobial activity using in-silico docking studies. In this perspective Nitromethane substituted Chalcone derivatives are docked with various targets like 1A69 (Purine nucleoside phosphorylase), 3IFZ (Mycobacterium tuberculosis gyrase), 1TED (Polyketide synthase), 2A7S (Acetyl CoA Carboxylase), 3ORI (Protein Kinase B), Aspartate aminotransferase (PDB ID: 1AHG), Amidophosphoribosyl transferase (PDB ID: 1AO0) and Dihydropterote synthase (PDB ID: 1AD4). In-silico docking studies were carried out using mcule online docking. OSIRIS property explorer used to explore the molecular properties. Metabolic sites are predicted using metaprint 2D. Substituted acetophenones on treatment with substituted aldehydes affords the corresponding chalcones (1a-1k). Treatment of chalcones with nitromethane under Michael addition condition furnished the corresponding Michael adducts (2a-2k). The structure was proposed based on their 1H NMR and IR spectral data. All the synthesized compounds (2a-2k) were screened for their Anti-tubercular, Anthelmentic and Anti-microbial activities. Among synthesized compounds 2g, 2j and 2k showed highest Anti-tubercular activity at 50µg/ml concentration. Compounds 2g, 2j and 2k showed highest activity suggesting that electron donating groups aid in anthelmentic activity. Compounds 2d, 2g and 2j were found to be more effective anti-microbial activity. All the compounds showed significant Anti-tubercular, Anthelmentic and Anti-microbial activities.
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