Abstract The molecule N-((4-aminophenyl)sulfonyl)benzamide was optimized by making using of density functional theory (DFT) with 6-311++G(d,p) basis set. The vibrational frequency and potential energy distribution (PED) of the title compound were calculated and compared with experimental calculations. By using DFT method, the reactivity nature of the molecule was characterized, like as Local reactivity descriptor, Natural bond orbital with a basis set of 6-311++G(d,p), Frontier molecular orbital (FMOs), etc. The electronic properties for HOMO-LUMO, UV-Vis and MEP maps were contemplated by IEFPCM model with various solvation impacts which depends on TD-DFT ((B3LYP for HOMO-LUMO, MEP and M062X for UV)/6-311++G(d,p)) strategies. The Molecular docking analysis reveals the inhibitory nature of title molecule with Aspergillus Niger a fungal protein, SARS CoV-1 and SARS CoV-2 viral proteins. Hence, the present study reveals that the title compound has structural behavior and bioactive (antifungal and antiviral) nature.

中文翻译：

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用密度泛函理论对 N-（（4-氨基苯基）磺酰基）苯甲酰胺进行精细的分子结构、分子对接和振动光谱研究

摘要 采用6-311++G(d,p)基组，利用密度泛函理论(DFT)对N-((4-氨基苯基)磺酰基)苯甲酰胺分子进行了优化。计算标题化合物的振动频率和势能分布 (PED) 并与实验计算进行比较。通过使用 DFT 方法，表征了分子的反应性质，如局部反应性描述符、基组为 6-311++G(d,p) 的自然键轨道、前沿分子轨道 (FMO) 等。 IEFPCM 模型考虑了 HOMO-LUMO、UV-Vis 和 MEP 映射的电子特性，该模型具有取决于 TD-DFT 的各种溶剂化影响（（HOMO-LUMO 的 B3LYP，UV 的 MEP 和 M062X）/6-311++G（ d,p)) 策略。分子对接分析揭示了标题分子与黑曲霉真菌蛋白的抑制性质，SARS CoV-1 和 SARS CoV-2 病毒蛋白。因此，本研究表明标题化合物具有结构行为和生物活性（抗真菌和抗病毒）性质。