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Crystallographic study, biological assessment and POM/Docking studies of pyrazoles-sulfonamide hybrids (PSH): Identification of a combined Antibacterial/Antiviral pharmacophore sites leading to in-silico screening the anti-Covid-19 activity

Journal of Molecular Structure(2022)

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Abstract
•New pyrazole-sulfonamides hybrids were designed and synthesized.•The structure of the compound 4b was confirmed by single crystal X-ray diffraction.•The in vitro antimicrobial and antioxidant activities of the targeted compounds were carried out.•Some compounds represent interesting dual acting antimicrobial and antioxidant activities.•The antimicrobial activity was supported by molecular docking and POM studies.•A good correlation between the experimental results and POM/Docking studies was observed.•Potential antiviral pharmacophore site (Oδ−, Oδ−) was identified in the POM investigations.•Virtual screening by molecular docking was performed to test binding affinity of the compounds PSH with the essential protein of SARS-CoV-2.
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Key words
Pyrazole Linked Sulfonamide Conjugates,Antimicrobial/Antioxidant bioactivity,Docking study,Petra/Osiris/Molinspiration (POM) analyses,Identification of the pharmacophore sites
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