A new Schiff base (Z)-4-((furan-2-ylmethylene)amino)benzenesulfonamide (FURNI) was synthesized by the reaction reaction between furfural and sulfanilamide followed by characterization using IR, UV–Visible, 1HNMR, and 13CNMR spectral techniques. This was followed by electronic structure studies using DFT and TD-DFT. We simulated the IR spectrum using B3LYP/aug-ccPVDZ level of theory, followed by a comparison with experimental spectra and detailed potential energy distribution and vibrational assignment analysis. The comparison of experimental UV and simulated UV spectrum using TD-DFT CAM-B3LYP/ aug-ccPVDZ in DMSO solvent atmosphere gave good agreement. The compound is found to interact with the solvent water molecule. Energy decomposition analysis showed that there exists a strong hydrogen bond between the compound and the solvent water. As Schiff bases are biologically active, we checked for the potential activity of the synthesized compound with the help of ADMET prediction and found it to be active. Wavefunctions related properties like ELF, ALIE, LOL, and ELF are also reported. Prediction of biological activity spectrum study indicated possible antimicrobial activity against bacteria and fungus, which is supported by molecular docking against human mitochondrial (2WYA) protein with a docking score of −7.2 kcal/mol. Experimental antibacterial and antifungal studies using the compound and standard drugs confirmed this prediction.

通过糠醛和磺胺之间的反应反应合成新的席夫碱 (Z)-4-((furan-2-ylmethylene)amino)benzosulfonamide (FURNI)，然后使用 IR、UV-Visible、1HNMR 和 13CNMR 光谱技术进行表征. 随后使用 DFT 和 TD-DFT 进行电子结构研究。我们使用 B3LYP/aug-ccPVDZ 理论水平模拟了 IR 光谱，然后与实验光谱和详细的势能分布和振动分配分析进行了比较。在 DMSO 溶剂气氛中使用 TD-DFT CAM-B3LYP/aug-ccPVDZ 比较实验 UV 和模拟 UV 光谱得到了很好的一致性。发现该化合物与溶剂水分子相互作用。能量分解分析表明，该化合物与溶剂水之间存在强氢键。由于席夫碱具有生物活性，我们在 ADMET 预测的帮助下检查了合成化合物的潜在活性，发现它具有活性。还报告了与波函数相关的属性，如 ELF、ALIE、LOL 和 ELF。生物活性谱研究的预测表明可能对细菌和真菌具有抗菌活性，这得到了与人类线粒体 (2WYA) 蛋白的分子对接的支持，对接分数为 -7.2 kcal/mol。使用化合物和标准药物的实验性抗菌和抗真菌研究证实了这一预测。生物活性谱研究的预测表明可能对细菌和真菌具有抗菌活性，这得到了与人类线粒体 (2WYA) 蛋白的分子对接的支持，对接分数为 -7.2 kcal/mol。使用化合物和标准药物的实验性抗菌和抗真菌研究证实了这一预测。生物活性谱研究的预测表明可能对细菌和真菌具有抗菌活性，这得到了与人类线粒体 (2WYA) 蛋白的分子对接的支持，对接分数为 -7.2 kcal/mol。使用化合物和标准药物的实验性抗菌和抗真菌研究证实了这一预测。