Preparation, Agricultural Bioactivity Evaluation, Structure–Activity Relationships Estimation, and Molecular Docking of Some Quinazoline Compounds

• DOI: 10.1021/acs.jafc.3c08840
• Publication Date: 2024-04-10T14:49:55Z
• Authors: Bahgat R. M. Hussein; Amr H. Moustafa; Aly Abdou; Ali M. Drar; Shaban A. A. Abde...
• Keywords: Docking (animal); Quinazoline

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