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A series of carboxamide and carbothioamide derivatives of phthalimide have been synthesized efficiently by employing water as a green reaction media. The synthesized N-substituted phthalimide derivatives have been characterized by spectroscopic, elemental and their quantum parameters, including molecular orbital energies are deduced by DFT modeling. The molecular docking of synthesized derivatives against B-DNA (pdb:1bna) displays favourable binding interactions and satisfactory docking scores, predicting their significant antimicrobial efficacy. The synthesized phthalimide derivatives were screened for in vitro antimicrobial and antioxidant activity using broth microdilution method and DPPH radical scavenging assay, respectively. Some of the title compounds exhibited promising the antimicrobial and antioxidant potential. The pharmacokinetics parameters and bioavailability of the title compounds were accessed by in silico ADMET analysis to envisage their drug efficacy.

An acid-mediated one-pot synthesis of nicotinamide clubbed aliphatic carbo(x/thio)amides has been developed in conventional refluxing conditions as well as under microwave irradiations using dilute HCl as a catalyst. The microwave-assisted synthesis of nicotinamide analogs notably reduces the reaction times and provides considerably enhanced yields. The electronic structures of the synthesized hybrids have been modeled using the DFT framework to ascertain various global reactivity indices. The promising antimicrobial and antioxidant efficacy of the title compounds has been explored through in vitro biological screening. The molecular docking studies of the title compounds against enoyl reductase from E. coli (PDB: 1C14) revealed a favourable binding propensity. The pharmacokinetics efficacy of the synthesized compounds was screened by ADMET predictions to ascertain their medicinal applications.