Synthesis, characterization, quantum chemical modelling, molecular docking, in silico and in vitro assessment of 3-(2-bromo-5-fluorophenyl))-1-(thiophen-2-yl)prop-2-en-1-one
Abstract
α,β-unsaturated carbonyl compounds have extensive applications in various fields, such as organic, inorganic, analytical, and biological. In the modern era, they offer excellent pharmacological application prospects and find widespread use in the pharmaceutical industry. The current study revealed the synthesis and characterization of a novel 3-(2-bromo-5-fluorophenyl)-1-(thiophen-2-yl) prop-2-en-1-one (CY3). In vitro their antimicrobial (Pseudomonas aeruginosa, Klebsiella pneumonia, Escherichia coli, Staphylococcus aureus, and Acinetobacter baumannii), antifungal ( Candida parapsilosis, Candida tropicalis, and Candida albicans), cytotoxicity (VERO and Hep-G2 cells), in silico, and molecular docking analysis were also performed. The in-silico analysis evaluated the drug-likeness properties of the compound CY3 using various filtering rules, including Lipinski's, Ghose filter, Veber, Egan, Muegge, and Medicinal Chemistry alerts such as Pan Assay Interference Structures (PAINS), Brenk, and Lead-likeness. Then, molecular docking studies performed using the AutoDock (AD4), Vina, and iGEMDOCK tools to determine the mechanism by which the CY3 compound interact with the bacterial strains. Here, five different receptors were selected, such as DNA gyrase, glucose 6-phosphate synthase (GlmS), dihydrofolate reductase (DHFR), dehydrosqualene synthase (DHSS), and undecaprenyl pyrophosphate synthase (UDPPS), for molecular docking analysis. The CY3 compound showed a good binding affinity…
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Evidence Hub reads this as a simulation / modelling, done in cell cultures (in vitro) and computer models (in silico), not in people. Its evidence level is 5 of 5 (Very low · case / narrative / animal / in vitro / in silico). Case reports, narrative reviews, and animal, cell or computer-model studies give the weakest evidence for human health.
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