TAILIEUCHUNG - Computational and biological studies of novel thiazolyl coumarin derivatives synthesized through Suzuki coupling

The current investigation presents the synthesis, computational molecular-docking and biological activity studies of arylated thiazole coumarins. Aryl substituted thiazolyl coumarin derivatives were synthesized via Suzuki cross-coupling reaction. A detailed reaction condition optimization revealed that the Pd-PEPPSI-IPent precatalyst in only 2 mol% loading resulted in the desired product with high yield. The aim of this study was to examine the antimicrobial behavior of thiazole coumarin derivatives through in vitro and in silico studies. | Turkish Journal of Chemistry Turk J Chem 2020 44 1610-1622 http chem TÜBİTAK Research Article doi kim-2005-19 Computational and biological studies of novel thiazolyl coumarin derivatives synthesized through Suzuki coupling 1 2 1 1 Shaista PARVEEN Saima KALSOOM Rifhat BIBI Ambreen ASGHAR 2 1 1 Abdul HAMEED Waqar AHMED Abbas HASSAN 1 Department of Chemistry Quaid-i-Azam University Islamabad Pakistan 2 SA-Centre for Interdisciplinary Research for Basic and Applied Sciences International Islamic University Islamabad Pakistan Received Accepted Published Online Final Version Abstract The current investigation presents the synthesis computational molecular-docking and biological activity studies of arylated thiazole coumarins. Aryl substituted thiazolyl coumarin derivatives were synthesized via Suzuki cross-coupling reaction. A detailed reaction condition optimization revealed that the Pd-PEPPSI-IPent precatalyst in only 2 mol loading resulted in the desired product with high yield. The aim of this study was to examine the antimicrobial behavior of thiazole coumarin derivatives through in vitro and in silico studies. All the compounds showed activity against both antibacterial strains Staphylococcus aureus and Escherichia coli except 5d. Similarly the compounds 5a 5b and 5d were found to be active against Trichoderma harzianum. The compound 5d of this series was found to have a higher activity with MIC 125 mg ml against Trichoderma harzianum. Molecular studies showed the high activities of these compounds are due to the presence of strong H-bonding and π-π interaction with their respective targets. A good correlation was observed between computational and in vitro studies. Key words Coumarin thiazole Suzuki cross-coupling molecular dynamics simulation antibacterial activity antifungal activity binding free energy calculation 1. Introduction Antibiotic resistance is one of the leading public health concerns

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