Page 70 - ITPS-7-1

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

Figure 5. Hypothetical compounds A1–A50 obtained from structural modifications of compound 5.

Table 1. Toxicity prediction and probability values of lead compounds using Protox II webserver
Target Compound 5 A5 A31 A36 A20
Hepatotoxicity Inactive (0.56) Inactive (0.97) Inactive (0.50) Inactive (0.52) Inactive (0.54)
Carcinogenicity Active (0.54) Inactive (0.57) Inactive (0.52) Inactive (0.52) Inactive (0.54)
Immunotoxicity Inactive (0.83) Inactive (0.99) Inactive (0.82) Inactive (0.71) Inactive (0.67)
Mutagenicity Inactive (0.55) Inactive (0.85) Inactive (0.56) Inactive (0.56) Inactive (0.60)
Cytotoxicity Inactive (0.75) Inactive (0.78) Inactive (0.74) Inactive (0.75) Inactive (0.75)

Table 2. Toxicity prediction and probability values of lead compounds using Protox II webserver

Target A33 A34 A45 A48 A49
Hepatotoxicity Inactive (0.60) Inactive (0.60) Inactive (0.52) Inactive (0.54) Inactive (0.54)
Carcinogenicity Inactive (0.56) Inactive (0.56) Inactive (0.51) Inactive (0.41) Inactive (0.54)
Immunotoxicity Inactive (0.65) Inactive (0.62) Inactive (0.67) Inactive (0.69) Inactive (0.60)
Mutagenicity Inactive (0.53) Inactive (0.53) Inactive (0.52) Inactive (0.60) Inactive (0.60)
Cytotoxicity Inactive (0.71) Inactive (0.71) Inactive (0.76) Inactive (0.75) Inactive (0.75)

Table 1. Therefore, the rationale behind the research 4, 5, 6, 7, and 8 of the quinoline moiety. For the tolyloxy
was to propose structural modifications by introducing scaffold, methyl, amino, thiol, and hydroxy groups were
various substituents at specific positions of the quinoline, considered at the ortho and meta positions. Furthermore,
tolyoxy, and benzoyl components of compound 5. These for the para positions of the benzoyl scaffold, thiol, amino,
substituents included methyl, halogens, thiol, amino, nitro, and methoxy substituents were taken into account
methoxy, nitro, hydroxy, and isopropyl groups at positions (Figure 5).

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