1 research outputs found
Preparation, Agricultural Bioactivity Evaluation, Structure–Activity Relationships Estimation, and Molecular Docking of Some Quinazoline Compounds
Quinazoline compounds have gained significant attention
in the
fields of agriculture and chemistry due to their diverse activities.
In this study, we focused on a series of quinazoline derivatives (4a–l). The objectives involved multiple aspects, including
preparation, evaluation of their agricultural bioactivity against
the maize aphid (Rhopalosiphum maidis), estimation of the structure–activity relationships (SAR),
and conducting molecular docking analysis. The results of the agricultural
bioactivities revealed that compound (4b) possesses the
highest insecticidal activity, and the other compounds have good potential
as insecticidal agents. We conducted the SARs and also molecular docking
investigation to elucidate the binding modes and interactions of these
compounds with target proteins relevant to the agricultural bioactivity.
The docking results provided valuable information on the binding affinities
and molecular interactions, aiding in the rationalization of the observed
bioactivity trends. The enzyme, acetylcholinesterase (AChE), was docked
with the 12 synthetic compounds (4a–l). Among
these compounds, (4b), (4i), and (4e)exhibited the highest binding affinity, with docking scores
(S) of −7.96, −7.83, and −7.73 kcal/mol, respectively.
They were followed by compounds (4d) (S = −7.57
kcal/mol), (4c) (S = −7.53 kcal/mol), (4g) (S = −7.34 kcal/mol), (4f) (S = −7.23
kcal/mol), (4h) (S = −7.14 kcal/mol), (4k) (S = −6.61 kcal/mol), (4j) (S = −6.57
kcal/mol), (4a) (S = −6.28 kcal/mol), and finally
(4l) (S = −6.01 kcal/mol). These compounds were
shown to have a variety of binding interactions within the 2ACE active
site, as evidenced by protein–ligand docking configurations.
This study gives evidence that those compounds have AChE-inhibitory
capabilities and, hence, may be used for AChE-targeting development.
Also, the findings in this study highlight the potential of these
compounds as agricultural agents and provide valuable insights for
the design and development of some quinazoline derivatives with enhanced
bioactivity for crop protection