Abstract — The recent study reported the designing of substituted 3-[4-(1,3-benzodioxol-5-yl)-6-(pyridin-2-yl)pyrimidin-2-yl]-2-(pyridin-2-yl)-1,3-thiazolidin-4-one derivatives and assessed computationally to calculate the bioactivity and physicochemical properties. The substituted 3-[4-(1,3-benzodioxol-5-yl)-6-(pyridin-2-yl)pyrimidin-2-yl]-2-(pyridin-2-yl)-1,3-thiazolidin-4-one derivatives represented the bioactivity score in the zone for an active drug molecule and were in compliance with the Lipinski Rule of five. Then the synthesis, characterization, and biological screening as antimicrobial potential and percent viability of cells were carried out for the substituted 3-[4-(1,3-benzodioxol-5-yl)-6-(pyridin-2-yl)pyrimidin-2-yl]-2-(pyridin-2-yl)-1,3-thiazolidin-4-one derivatives. The zone of inhibition and minimum inhibitory concentration (MIC) findings portrayed that the compounds-( IV ) and compound-( V ) possessed better antimicrobial activity than the reference drug ciprofloxacin, while the significant antimicrobial potential was observed by other members of the series. The molecular docking studies were performed to assist the in vitro antimicrobial results and the findings exhibited that significant H-bonding in between the substituted 3-[4-(1,3-benzodioxol-5-yl)-6-(pyridin-2-yl)pyrimidin-2-yl]-2-(pyridin-2-yl)-1,3-thiazolidin-4-one derivatives and the residues of GlcN-6-P-synthase, like ASP 474 ( I – IX ), SER 316 ( I – VI ), ASN 522 ( I – IX ), TRP 313 ( V ) with good binding affinity ranging –7.7 to –6.8 kcal/mole. The compounds represented the less toxic effects to the HepG2 cells and the percent viability of the cells ranging from 93–98%, 73–78% and 70–76% up to 3.125, 50 , 100 mmol/L respectively.

中文翻译：

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带有胡椒醛和嘧啶部分的 1,3-Thiazolidin-4-one 的设计、药物相似性、合成、表征、抗菌活性、分子对接和 MTT 评估

摘要 — 最近的研究报道了取代 3-[4-(1,3-benzodioxol-5-yl)-6-(pyridin-2-yl)pyrimidin-2-yl]-2-(pyridin-2- yl)-1,3-thiazolidin-4-one 衍生物并通过计算评估以计算生物活性和物理化学性质。取代的 3-[4-(1,3-benzodioxol-5-yl)-6-(pyridin-2-yl)pyrimidin-2-yl]-2-(pyridin-2-yl)-1,3-thiazolidin -4-one 衍生物代表活性药物分子区域中的生物活性评分，并符合 Lipinski 规则五。然后对取代的 3-[4-(1,3-苯并二氧戊环-5-基)-6-(吡啶-2-基)嘧啶进行合成、表征和生物筛选，如抗菌潜力和细胞存活率-2-yl]-2-(pyridin-2-yl)-1,3-thiazolidin-4-one 衍生物。抑菌圈和最小抑菌浓度 (MIC) 研究结果表明，化合物-(IV) 和化合物-(V) 比参考药物环丙沙星具有更好的抗菌活性，而该系列的其他成员也观察到了显着的抗菌潜力。进行分子对接研究以协助体外抗菌结果，结果表明取代的 3-[4-(1,3-benzodioxol-5-yl)-6-(pyridin-2- yl)pyrimidin-2-yl]-2-(pyridin-2-yl)-1,3-thiazolidin-4-one 衍生物和 GlcN-6-P-合酶的残基，如 ASP 474 (I – IX)， SER 316 ( I – VI )、ASN 522 ( I – IX )、TRP 313 ( V ) 具有良好的结合亲和力，范围为 –7.7 至 –6.8 kcal/mole。