Synthesis, characterization of some substituted Quinolines derivatives: DFT, computational, in silico ADME, molecular docking and biological activities
Abstract
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
