Molecular Docking Study of Novel Synthesized Pyrazole Derivatives and their Antibacterial Activity

Abstract

The current novel series of 1-[5-(furan-2-yl)-4,5-dihydro-3-(4-morpholinophenyl)pyrazol-1-yl]ethanone are synthesized from the 3-(furan-2-yl)-1-(4-morpholinophenyl)prop-2-ene-1-one by cyclization reaction. The 3-(furan-2-yl)-1-(4-morpholinophenyl)prop-2-ene-1-one chalcones are derived from the reaction of 4-morpholino acetophenone with substituted furfuraldehyde by common Claisen-Schmidt condensation reaction. The structures of the synthesized compounds skeleton are elucidated by IR, 1 H NMR and 13 C NMR. The antimicrobial susceptibility tests of synthesized compounds are screened against Staphylococcus aureus and Escherichia coli. From the three synthesized compounds the electron-withdrawing substitution (Br) shows good effect against the Gram-positive bacteria and the electron donating substitution (CH3) shows excellent inhibition zone against the Gram-negative bacteria at the concentration level (10 µg/mL). The molecular docking is an effective and component tool for in silico screening of bioactive compounds and Auto Dock 4.2.1 is used to find the binding interaction of synthesized compounds towards 3 selected bacterial proteins (2X5O, 3TYE, 3UDI).

Novel Furan‐Pyrazole Molecular Hybrids as Prospective Anti‐Neuroinflammatory Agents: Design, Synthesis, and In‐Vitro Screening Thereof

“…Unlike the concurrent administration of two medications, molecular hybridization offers pharmacokinetic benefits over single ligands. [4][5][6] The molecular hybrids comprising the pyrazole-furan backbone have exhibited diverse pharmacological properties such as antibacterial, [7][8][9] anti-Alzheimer,, [10,11] anticancer, [12][13][14][15] antiinflammatory (Cox-1 and Cox-2), [16] and anti-Parkinson's disease (α-synuclein aggregation inhibitor), [17] (Figure 1). Hence, proves to be a useful scaffold in drug design and discovery.…”