6-Bromobenzimidazole (6BBZ) has been calculated in this study utilizing the 6-311++G(d,p) basis set and the Becke-3-Lee-Yang-Parr density functional approaches. The basic frequencies and geometric optimization are known. FTIR, FT-Raman, and UV–Vis spectra of the substance are compared between its computed and observed values. The energy gap between highest occupied molecular orbital–lowest unoccupied molecular orbital and molecule electrostatic potentials has been represented by charge density distributions that may be associated with the biological response. Time-dependent density functional theory calculations in the gas phase and dimethyl sulfoxide were carried out to ascertain the electronic properties and energy gap values using the same basis set. Molecular orbital contributions are investigated using the overlap population, partial, and total densities of states. Natural bond analysis was found to have strong electron delocalization by means of π(C4–C9) → π*(C5–C6), LP (N1) → π*(C7–C8), and LP(Br12) → π*(C5–C6) interactions. The Fukui function and Mulliken analysis have been explored on the atomic charges of the molecule. The nuclear magnetic resonance chemical shifts for ¹H and ¹³C have been computed using the gauge-independent atomic orbital technique. With the highest binding affinity (−6.2 kcal mol⁻¹) against estrogen sulfotransferase receptor (PDB ID: 1AQU) and low IC₅₀ value of 17.23 μg/mL, 6BBZ demonstrated potent action against the MCF-7 breast cancer cell line. Studies on the antibacterial activity and ADMET prediction of the molecule have also been carried out.

中文翻译：

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6-溴苯并咪唑作为抗乳腺癌药物的光谱、计算、细胞毒性和对接研究

本研究利用 6-311++G(d,p) 基组和 Becke-3-Lee-Yang-Parr 密度泛函方法计算了 6-溴苯并咪唑 (6BBZ)。基本频率和几何优化是已知的。将物质的 FTIR、FT-Raman 和 UV-Vis 光谱的计算值与观测值进行比较。最高占据分子轨道与最低未占据分子轨道和分子静电势之间的能隙由可能与生物反应相关的电荷密度分布表示。在气相和二甲亚砜中进行时间相关的密度泛函理论计算，以确定使用相同基组的电子特性和能隙值。使用重叠布居、部分和总态密度来研究分子轨道贡献。自然键分析发现，通过 π(C4–C9) → π*(C5–C6)、LP (N1) → π*(C7–C8) 和 LP(Br12) → π*( C5–C6) 相互作用。对分子原子电荷的 Fukui 函数和 Mulliken 分析进行了探索。使用与规范无关的原子轨道技术计算了¹ H 和¹³ C的核磁共振化学位移。6BBZ 对雌激素磺基转移酶受体 (PDB ID: 1AQU)具有最高的结合亲和力 (−6.2 kcal mol ⁻¹ ) 和 17.23 μg/mL 的低 IC ₅₀值，对 MCF-7 乳腺癌细胞系表现出有效的作用。对该分子的抗菌活性和ADMET预测也进行了研究。