In present work, the synthesis, characterization, antibacterial and anticancer activities of a novel series of 1H-pyrazolo[1,2-b]phthalazine-5,10-dione derivatives bearing 2-aryloxyquinoline nucleus (6a-l) is reported. In vitro antibacterial and anticancer activities against used strains and two cell lines A549 and HepG2 as well as enzyme inhibitory activities against EGFR and FabH were carried out. The most potent inhibitory activity against EGFR was displayed by compound 6l and against FabH by compound 6i. Docking studies showed that compound 6l was bound to the active pocket of EGFR with hydrogen bond and π-H interaction with minimum binding energy and compound 6i was bound to the active site of FabH with hydrogen bond and π-H interaction having minimum binding energy. DFT studies explained spatial arrangement as well as HOMO-LUMO to evaluate the plane angle. On the basis of their substitutions, these plane angles were then related with their activity against EGFR and FabH as well as antibacterial and anticancer activities.

A new series of pyrazole-quinoline hybrids were synthesized by a base-catalyzed cyclocondensation reaction through one-pot multi-component reaction, based on molecular hybridization techniques. All the compounds 10a-x were examined for in vitro antibacterial and anticancer activities. Enzyme inhibitory activities were carried out against FabH and EGFR. From the studied compounds, most of the compounds showed effective antibacterial as well as anticancer activity against used strains and cancer cell lines, respectively. The most potent inhibitory activity was displayed by compound 10r against EGFR and by compound 10i against FabH. Spatial arrangement of the molecule and their HOMO-LUMO was studied and explained by DFT theory, to evaluate plane angle respective to the core and substitutions. Docking studies indicated that compound 10r was bound to the active pocket of EGFR with hydrogen bond and π-H interaction with minimum binding energy and compound 10i was bound to the active site of FabH with hydrogen bond and π-H interaction having minimum binding energy. Based on their substitutions, the hypothetical plane arising in the molecule and their twist angles were related with their activities against EGFR and FabH as well as antibacterial and anticancer activities.

A novel series consisting of eight imidazol-pyrazole hybrids ( 9a-h) are synthesized using a base catalyzed one pot multi-component reaction (MCR) and screened for in vitro biological activities. All compounds were found to display high biological activities but compound 9g was found to be the most active against EGFR (IC50 of 0.11 ± 0.02 μm), A549 and HepG2, while compound 9h was found to be most active against FabH (IC50 of 2.6 μm) E. coli. The DFT studies and molecular docking was done for compounds 9a-h to calculate the distance and angle between the active parts of the molecules and charge density over the molecules affecting the binding of molecules in the active pockets with greater binding affinity.

A new series of biquinoline-phenylthiazole hybrids were designed and synthesized by a base-catalyzed cyclocondensation through one-pot multicomponent reaction. All compounds were tested for in vitro antimicrobial and anticancer activities. Enzyme inhibitory activities of all compounds were carried out against FabH and EGFR. Majority of the synthesized compounds displayed promising antimicrobial as well as anticancer activity against used strains and cancer cell lines, respectively. All the compounds were tested for in vitro anticancer activities against two cancer cell lines A549 and Hep G2. Compound 9n (IC50 = 0.09 μM) against EGFR and (IC50 = 1.03 μM) against A549 kinase displayed the most potent inhibitory activity as compared to other member of the series. In the molecular modelling study, compound 9p was bound in to the active pocket of EGFR with two hydrogen bonds and one π-cation interactions having minimum binding energy ΔGb = -8.5626 kcal/mol. For FabH molecule 9u was found to be binding in the active pocket with minimum binding energy of -8.4033 kcal/mol.