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Synthesis of Coumarin‐Analogues: Analytical, Spectral, Conformational, MOE‐Docking and Antimicrobial Studies
ChemistrySelect ( IF 1.9 ) Pub Date : 2020-04-01 , DOI: 10.1002/slct.201904724 Abrar Bayazeed 1 , Fatimah Alshehrei 2 , Zeinab A. Muhammad 3 , Jabir Al‐Fahemi 1 , Nashwa El‐Metwaly 1, 4 , Thoraya A. Farghaly 5
ChemistrySelect ( IF 1.9 ) Pub Date : 2020-04-01 , DOI: 10.1002/slct.201904724 Abrar Bayazeed 1 , Fatimah Alshehrei 2 , Zeinab A. Muhammad 3 , Jabir Al‐Fahemi 1 , Nashwa El‐Metwaly 1, 4 , Thoraya A. Farghaly 5
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New coumarin‐analogs were synthesized from the reaction of 3‐(2‐oxo‐2H‐chromen‐3‐yl)‐pyrazole‐1‐carbothioic acid amide with two different hydrazonoyl chlorides and phenacyl bromides. The structure of novel chromen‐3‐yl‐pyrazole derivatives were assured from analytical and spectral data which confirmed computationally. Conformational study affirmed the most fitted synthesis‐pathway particularly with enaminone and thiosemicarbazide. Seventeen novel chromen‐3‐yl‐pyrazole derivatives were screened for their antimicrobial activity versus two fungi and four bacteria species. The results of antimicrobial activity indicated that four derivatives showed activity exceed that of reference drug used. The inhibition activity towards various microorganisms were enriched by theoretical implementation for MOE‐docking module. The interaction parameters signify the inhibition extent superiority of 12 b, towards functional protein of Staphylococcus aureus (1bqb). From SAR‐point of view, the activity of such new derivatives is related to contribution of ester and electron‐donating groups as; OCH3 and CH3 substituted in phenyl‐ring.
中文翻译：
香豆素模拟物的合成：分析，光谱，构象，MOE对接和抗菌研究
新的香豆素类似物是从3‐（2‐oxo‐2 H-铬3-3-基）吡唑-1-碳硫酰胺与两种不同的酰肼基氯和苯甲酰溴。通过分析和光谱数据确保了新型铬3-3-基吡唑衍生物的结构，这些数据在计算上得到了证实。构象研究证实了最合适的合成途径，尤其是烯胺酮和硫代氨基脲。筛选了17种新颖的chromen-3-yl-吡唑衍生物对两种真菌和四种细菌的抗菌活性。抗菌活性的结果表明，四种衍生物的活性超过了所用参考药物的活性。通过MOE对接模块的理论实施，丰富了对各种微生物的抑制活性。相互作用参数表示12 b的抑制程度优势，针对金黄色葡萄球菌（1bqb）的功能蛋白。从SAR的角度来看，这种新衍生物的活性与酯基和给电子基团的贡献有关；OCH 3和CH 3被苯环取代。
更新日期：2020-04-01
中文翻译：
香豆素模拟物的合成：分析，光谱，构象，MOE对接和抗菌研究
新的香豆素类似物是从3‐（2‐oxo‐2 H-铬3-3-基）吡唑-1-碳硫酰胺与两种不同的酰肼基氯和苯甲酰溴。通过分析和光谱数据确保了新型铬3-3-基吡唑衍生物的结构，这些数据在计算上得到了证实。构象研究证实了最合适的合成途径，尤其是烯胺酮和硫代氨基脲。筛选了17种新颖的chromen-3-yl-吡唑衍生物对两种真菌和四种细菌的抗菌活性。抗菌活性的结果表明，四种衍生物的活性超过了所用参考药物的活性。通过MOE对接模块的理论实施，丰富了对各种微生物的抑制活性。相互作用参数表示12 b的抑制程度优势，针对金黄色葡萄球菌（1bqb）的功能蛋白。从SAR的角度来看，这种新衍生物的活性与酯基和给电子基团的贡献有关；OCH 3和CH 3被苯环取代。
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