Synthesis, characterization of some substituted Quinolines derivatives: DFT, computational, in silico ADME, molecular docking and biological activities
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2023
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In the present work, an easy and conventional method has been adopted for the synthesis of novel quinoline alcohols in good yields. The structure of synthesized compounds was analysed by FTIR, 1 H, 13C NMR. The prepared compounds were evaluated for antibacterial activity against one Gram-positive bacteria, and two Gram-negative bacteria. The result showed moderate antimicrobial activities. Also, antioxidant capacities of the synthesized compounds were determined by using DPPH method. Using DFT-based structure optimization, the HOMO-LUMO energy gaps of compounds (5a-c) were calculated theoretically at B3LYP in conjunction with the base 6-311G (d, p). Moreover, molecular docking studies were executed for the newly synthesized compounds to propose their mechanism of action against the coronavirus-2 (SARS-CoV-2) Protease Inhibitor. Of all compounds, quinoline derivatives shows the strongest affinity to ligand-receptor (PDB ID: 6LU7). In silico ADME study was also performed to predict the pharmacokinetic profile which expressed good oral drug-like behavior