A series of novel Mannich base and their hydrazone derivatives were synthesized by highly resourceful, chic, simple and green technique with exceptionally facile reaction conditions of one-pot, three component reaction with an array of biologically and pharmaceutically active novel heterocycles. The protocol offers a valuable alternative to known methods and will find applications in the field of green synthesis and antimicrobial study against pathogenic microbes, supporting the development of bioinformatical database of novel and derelict heterocycles. These data indicate their potential to become antifungal agents. The novel products were established by elemental, IR, mass spectroscopic and NMR analysis. The environmental advantages of the method include short reaction time, excellent yield, easy work-up, absence of extraction and chromatographic purification steps.

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An efficient, clean, cheap, and quick procedure for the condensation of aromatic primary amine, namely, 4-aminophenazone, with different aryl carbonyls to produce azomethines under solvent-free and catalyst-free conditions at room temperature has been described. Their structures were confirmed by 1 H-nuclear magnetic resonance (NMR), infrared (IR), mass spectra, and elemental analysis. The corresponding azomethines has been screened virtually using bioinformatical parameters on the basis of hypothetical antibacterial pharmacophore structure designed to interact with both of gram-positive bacteria and gram-negative bacteria. The virtually screened molecules were subjected to screening against certain strains of gram-positive and gram-negative bacteria. Based on the results of initial screening, the bactericidal action of some selected compounds has been increased by hybrid coupling with silver nanoparticles. The results thus obtained are discussed.

An effortless and straight forward approach to new substituted coumarin derivatives via Betti's condensation reaction of quinoline and chromone based aldehydes has been demonstrated successfully under ambient reaction conditions. Physico-chemical parameters, toxicity profiles, drug likeness were studied using various bioinformatical tools like Petra, Osiris and Molinspiration. Good correlations were found between the predicted binding free energies and the experimental inhibitory activities which suggested that the identified binding conformations of these potential inhibitors are reliable. These results viz. the good correlations between the inhibitory activities and the computational values, makes the molecules available for future protein-ligand interaction studies. It further provided useful information in understanding the structural and chemical features of the drug in designing and finding new potential inhibitors.