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首页> 外文期刊>RSC Advances >A correlation study of biological activity and molecular docking of Asp and Glu linked bis-hydrazones of quinazolinones
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A correlation study of biological activity and molecular docking of Asp and Glu linked bis-hydrazones of quinazolinones

机译：喹唑啉酮的Asp和Glu连接的双hydr的生物活性与分子对接的相关性研究

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The present investigation involves the synthesis and spectroscopic and biological activity studies of the bis-hydrazones of quinazolinones derived from aspartic acid and glutamic acid. The antioxidant activities of the compounds were evaluated using DPPH, DMPD and ABTS radical scavenging assays whose results revealed that the IC _(50) of compounds 6 , 7 , 11 , 12 , 20 , 21 , 25 and 26 was lower than those of the standard references. The anti-inflammatory activity was evaluated with a haemolysis assay using a human blood erythrocytes suspension and the results demonstrated that compounds 8 , 9 , 13 , 14 , 22 , 23 , 27 and 28 were excellent anti-inflammatory agents. In addition, the antibacterial and antifungal activities against various clinical pathogens of human origin revealed that compounds 7 , 9 , 12 , 14 , 21 , 23 , 26 and 28 possessed potent antimicrobial properties. Furthermore, to understand the correlation between biological activity and drug–receptor interaction, molecular docking was performed on the active sites of tyrosine kinase (PDB ID: 2HCK), cyclooxygenase-2 (PDB ID: 1CX2) and glucosamine-6-phosphate (GlcN-6-P) synthase (PDB ID: 2VF5) which showed good binding profiles with the targets that can potentially hold the title compounds. The correlation study revealed that compounds containing EDGs (–OH, –OCH _(3) ) were excellent antioxidants, compounds with EWGs (–Cl, –NO _(2) ) exhibited good anti-inflammatory activity and compounds bearing –OH and –NO _(2) groups were very good antimicrobials.
机译：本研究涉及天冬氨酸和谷氨酸衍生的喹唑啉酮的双azo的合成，光谱和生物学活性研究。使用DPPH，DMPD和ABTS自由基清除测定法评估了化合物的抗氧化活性，其结果表明，化合物6、7、11、12、20、21、25和26的IC_（50）低于化合物的IC_（50）。标准参考。通过使用人血红细胞悬液的溶血测定评价抗炎活性，结果表明化合物8、9、13、14、22、23、27和28是优异的抗炎剂。另外，对多种人类起源的临床病原体的抗菌和抗真菌活性表明，化合物7、9、12、14、21、23、26和28具有有效的抗菌特性。此外，为了了解生物学活性与药物-受体相互作用之间的相关性，对酪氨酸激酶（PDB ID：2HCK），环氧合酶2（PDB ID：1CX2）和6磷酸氨基葡萄糖（GlcN）的活性位点进行了分子对接-6-P）合酶（PDB ID：2VF5），与可能含有标题化合物的靶标表现出良好的结合特性。相关性研究表明，含有EDGs（-OH，-OCH _（3））的化合物是优异的抗氧化剂，具有EWGs（-Cl，-NO _（2））的化合物具有良好的抗炎活性，带有-OH和- NO_（2）组是非常好的抗菌剂。

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