Exploration of piperazine-citral sulfonyl derivatives: antibacterial and in-silico studies against methicillin-resistant Staphylococcus aureus
Abstract
This study involved the synthesis and characterization of piperazine-citral sulfonyl derivatives 5(a-e) using a variety of spectrum methods, including fourier transform infrared spectroscopy (FT-IR), proton nuclear magnetic resonance (1H NMR), carbon-nuclear magnetic resonance (13C NMR), and liquid chromatography mass spectroscopy (LC-MS). To obtain the energy and other quantum chemical computations of all the piperazine-citral sulfonyl derivatives, the following methods were evaluated: density functional theory (DFT); blood brain barrier (BBB); absorption, distribution, metabolism, and excretion (ADME); and prediction of activity spectra of computational screening (PASS) for their potential approaches for biological applications. The synthesized compounds were examined for drug-likeness, total surface area, polar surface area, H-acceptor and H-donor parameters, clogP and clogS, and other physicochemical features. The significant redesign of the piperazine core with the sulfonyl moiety encourages the search for novel antibacterial candidates among the resulting compounds to combat Methicillin-resistant Staphylococcus aureus (MRSA) superbugs. The antibacterial efficacy of 5(a-e) moieties against MRSA was evaluated. The 5c moiety shows a value of 29 µM and 15.08 ± 0.05 zone of inhibition (ZOI) in mm, which is lower than the minimum inhibitory concentration (MIC) value of streptomycin, which is 17 μM (18.16 ± 0.08) ZOI in mm). An in-silico docking study on the protein 3SRW of…
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