Preparation, Agricultural Bioactivity Evaluation, Structure–Activity Relationships Estimation, and Molecular Docking of Some Quinazoline Compounds DOI
Bahgat R. M. Hussein, Amr H. Moustafa, Aly Abdou

et al.

Journal of Agricultural and Food Chemistry, Journal Year: 2024, Volume and Issue: unknown

Published: April 10, 2024

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.

Language: Английский

Unveiling the coordinating manner of a novel quinoline-based hydrazone towards Co(II), Ni(II) and Cu(II) ions: Synthesis, physicochemical, DFT, anticancer and molecular docking studies DOI
H.S. Seleem,

G.A. El-Inany,

Hoda F. El‐Shafiy

et al.

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 141458 - 141458

Published: Jan. 1, 2025

Language: Английский

Citations

1
A selective colorimetric chemosensor for detecting Ni(II) in aqueous solutions based on 4-[{[4-(3-chlorophenyl)-1,3-thiazol-2-yl]hydrazono}methyl]phenyl 4-methyl benzene sulfonate (CTHMBS) DOI Open Access
Hajer Hrichi,

Ali M. Ali,

Nadia A. A. Elkanzi

et al.

Analytical Sciences, Journal Year: 2024, Volume and Issue: 40(4), P. 741 - 754

Published: Feb. 3, 2024

Among the toxic heavy metals, Ni(II) can cause a variety of side effects on human health, such as allergy, cardiovascular and kidney diseases, lung fibrosis, lung, nasal cancer. It is therefore critical from public health environmental perspective to determine monitor ions in drinking water, foods, samples. In this study, novel selective chemosensor (4-[{[4-(3-Chlorophenyl)-1,3-Thiazol-2-yl]Hydrazono}Methyl]phenyl4-methylBenzene Sulfonate (CTHMBS) was developed for colorimetric detection aqueous medium. The presence led distinct naked-eye color change yellow reddish-brown solution. To examine binding mechanism CTHMBS Ni(II), UV–vis spectroscopy analysis DFT calculations were conducted. limit 11.87 µM, sensing ability successfully carried out real water

Language: Английский

Citations

7
Synthesis, docking and biological evaluation of purine-5-N-isosteresas anti-inflammatory agents DOI Creative Commons
Ahmed M. M. El‐Saghier, Souhaila S. Enaili, Aly Abdou

et al.

RSC Advances, Journal Year: 2024, Volume and Issue: 14(25), P. 17785 - 17800

Published: Jan. 1, 2024

An operationally simple one-pot three-component and convenient synthesis method for a series of diverse purine analogues 5-amino-7-(substituted)-

Language: Английский

Citations

7
Pyridine Derivatives as Insecticides: Part 6. Design, Synthesis, Molecular Docking, and Insecticidal Activity of 3-(Substituted)methylthio-5,6,7,8-tetrahydroisoquinoline-4-carbonitriles Toward Aphis gossypii (Glover, 1887) DOI

Esraa Khamies,

Etify A. Bakhite,

Talaat I. El‐Emary

et al.

Journal of Agricultural and Food Chemistry, Journal Year: 2024, Volume and Issue: 72(38), P. 20842 - 20849

Published: Sept. 16, 2024

Three new series of 3-(substituted)methylthio-4-cyano-5,6,7,8-tetrahydroisoquinolines were designed and synthesized starting from readily available materials, 7-acetyl-4-cyano-1,6-dimethyl-6-hydroxy-8-(4-pyridyl, 3-pyridyl, phenyl, 4-methoxyphenyl, or 4-chlorophenyl)-5,6,7,8-tetrahydrosoquinoline-3(2

Language: Английский

Citations

7
Preparation, Agricultural Bioactivity Evaluation, Structure–Activity Relationships Estimation, and Molecular Docking of Some Quinazoline Compounds DOI
Bahgat R. M. Hussein, Amr H. Moustafa, Aly Abdou

et al.

Journal of Agricultural and Food Chemistry, Journal Year: 2024, Volume and Issue: unknown

Published: April 10, 2024

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.

Language: Английский

Citations

6