Microwave and ultrasonic-assisted diastereoselective synthesis of highly functionalized Spiro pyrrolidine-2,3'-thieno[2,3-d]pyridazine with microbicidal and larvicidal properties supported by DFT simulation and molecular docking

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Abstract A novel class of Spiro-heterocyclic derivatives ( 2-6 ) can be synthesized and assessed as ecofriendly microbicidal and insecticidal activities to establish a structure-activity relationship (SAR). The synthesis was taken out through green tools of a one-pot multicomponent reaction (MCR) of β-aroyl-acrylic acid and thioglycolic acid and β-(2-oxopyrrolidin-1-yl) ethanol. The one-pot MCR with ultrasonic and microwave-assisted irradiation was found to be a simple and efficient approach for preparing Spiro derivatives. Elemental analysis and spectroscopic data were used to describe the structures of all synthesized products. The regioselective formulation of Spiro-heterocyclic molecules is intriguing because these compounds have unique non-planar structures and a high potential for binding to biomaterials due to their inherent rigid chiral structure. The microbicidal and insecticidal pursuits of the compounds were investigated on ATCC coded test microorganisms and insect’s 3 rd instar larvae with medicinal and economically valuable, Mythimna separate and Nilaparvata lugens , correspondingly compared to the standard pesticide chlorpyrifos, a pesticide with a similar mode of action. The preliminary testing demonstrated flourishing microbicidal capability to prevent the progress of threatening pathogenic bacteria besides blossoming insecticidal efficacy. Moreover, Molecular docking plus density function theory (DFT) simulations can be expended to validate the experimental results.

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