Department of Biological Sciences
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Item Novel Spiro/non-Spiro Pyranopyrazoles: Eco-Friendly Synthesis, In-vitro Anticancer Activity, DNA Binding, and In-silico Docking Studies(Bentham Science, 2019) Chowdhury, Rajdeep; Shukla, Paritosh; Sharma, AshokBackground: Cancer being a deadly disease, many reports of new chemical entities are available. Pyranopyrazole (PPZ) compounds have also been disclosed as bioactive molecules but mainly as antimicrobial agents. Based on one previous report and our interest in anticancer drug design, we decided to explore PPZs as anticancer agents. To the best of our knowledge, we found that a comprehensive study, involving synthesis, in-vitro biological activity determination, exploration of the mechanism of inhibition and finally in-silico docking studies, was missing in earlier reports. This is what the present study intends to accomplish. Methods: Ten spiro and eleven non-spiro PPZ molecules were synthesized by environment-friendly multicomponent reaction (MCR) strategy. After subjecting each of the newly synthesized molecules to Hep3b hepatocellular carcinoma cell lines assay, we selectively measured the Optical Density (OD) of the most active ones. Then, the compound exhibiting the best activity was docked against human CHK- 1 protein to get an insight into the binding affinities and a quick structure activity relationship (SAR) of the PPZs. Results: The two series of spiro and non-spiro PPZs were easily synthesized in high yields using microwave assisted synthesis and other methods. Among the synthesized compounds, most compounds showed moderate to good anticancer activity against the MTT assay. After performing the absorbance studies we found that the non-spiro molecules showed better apoptosis results and appeared to bind to DNA causing disruption in their structures. Finally, the docking results of compound 5h (having N,Ndimethylamino substituted moiety) clearly showed good binding affinities as predicted by our experimental findings. Conclusion: The paper describes a comprehensive synthesis, in-vitro and docking studies done on new PPZs. The newly synthesized series of spiro and non-spiro PPZs were found to possess antineoplasmic activity as evinced by the studies on hep3b cells. Also, the UV visible absorbance study gave clues to the possible binding of these molecules to the DNA. Docking studies corroborated well with the experimental results. Thus, these new molecules appear to be potential anticancer agents, but further studies are required to substantiate and elaborate on these findings.Item ChemInform Abstract: Novel Grinding Synthesis of Pyranopyrazole Analogues and Their Evaluation as Antimicrobial Agents.(Wiley, 2016) Jha, Prabhat N.; Shukla, ParitoshCompounds are prepared and screened for their antibacterial and antifungal activitiesItem Green Synthesis, in-vitro Antimicrobial Evaluation, Docking, and SAR Studies of Potent Quinoline-4-Carboxylic Acids(Bentham Science, 2019) Jha, Prabhat N.; Murugesan, Sankaranarayanan; Shukla, ParitoshThe paper describes the synthesis of quinoline-4-carboxylic acid derivatives employing completely green methods such as the use of water as solvent and of microwave irradiation for heating. The prepared molecules were examined for bactericidal and antifungal behavior and two of the tested compounds showed reasonably good antimicrobial activity. The biological activity results were further corroborated by fluorescence microscopy and by evaluating their time-dependent bactericidal behavior. Two of the most potent compounds were then subjected to docking against DNA gyrase protein (PDB ID: 2XCT) showing possible interactions responsible for the potency of these compounds. Also, an SAR analysis was proposed based on the results obtained