Computational Study of Quinoline-4-carboxylic acid and application - Dhaval B. Patel - Bog

Novel fluorine containing quinoline hybrid thiosemicarbazide analogues and screened for their in-vitrostudy in antibacterial, antifungal, antimalarial, antituberculosis strains. Analogues were active against antimalarial Plasmodium falciparum strain, among them analogues 8d, 8g, 8h, 8k and 8l shown remarkable activity than reference drug Quinine. We have carried out Molecular docking, ADME-Tox, Molecular dynamics and Pharmacophore study. Biological activity and Molecular docking study were correlated for the potent molecules. This study were suggested active binding site of analogues to give a best mechanism in in-silico side. Then, most active molecule 8g was performed for the molecular dynamics study. Here, this article concluded that analogues 8d, 8g and 8k were representing a promising lead for the new development of antimalarial therapeutics.