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INNOSC Theranostics and
Pharmacological Sciences Docking study of quinoline-3-carbaldehyde derives

Figure 2. Properties of 2-phenoxyquinoline derivatives.

Scheme 1. Synthesis of 2-(2-benzoyl-4-methylphenoxy)quinoline-3-carbaldehyde (5).

evaluated its in silico toxicity, which was found to be pharmacokinetics and bioactivity scores and performed
mildly carcinogenic (Table 1). Subsequently, we designed molecular docking simulations into the binding pockets of
50 hypothetical derivative compounds (Figure 3) for HAP of P. falciparum. This drug-design protocol enabled
in silico screening, aiming to identify lead candidates for us to gain insights into the binding interactions between
antimalarial activity based on absorption, distribution, the ligand compounds and the amino acid residues of the
metabolism, excretion, and toxicity (ADMET) tests. HAP enzyme’s active sites, which represent a crucial aspect
Furthermore, we conducted investigations on their in the development of potential drug-like inhibitors.

Volume 7 Issue 1 (2024) 3 https://doi.org/10.36922/itps.0976