Imidazo [1, 2-a] pyridine-8-carboxylic acid, an aromatic molecule, was examined in the current investigation applying the DFT approach exercising 6–311 ++G(d,p) as a source level. The heading molecule's solvation effects, structural characterization and biological characteristics have been discussed using DFT techniques. The accuracy of the frontier molecular orbital theory is contrasted with electronic effects in gas and solvents including water, DMSO, acetone and acetonitrile. Fukui functions together with Molecular electrostatic potential maps were employed to find responsive locations. Scrutinizations of the UV–Visible spectra have been performed through the assistance of the TD-DFT methodology (IEFPCM standard). Computational NBO and NLO investigations were used to determine the chemical's stability and optical characteristics. Among the solvents chosen, the highest value of dipole moment is observed for water (3.89416). Topological inquiries such as Reduced Density Gradient (RDG) along with Localised Orbital Locator (LOL) and Electron Localisation Function (ELF) were achieved and reported using the multiwave function in gas and solvent phases. Drug similarity and ADMET predictions were utilised to ascertain the viability of the compound for its drug candidature. The docking studies were used to look into the interactions of the ligand with appropriate protein targets, indicating that title compound could be used as an anti-inflammatory drug which helps relieve pain from conditions like arthritis, muscle sprains or bone fractures. They also help reduce inflammation, lower fevers, and prevent blood from clotting. Anti-inflammatory protein targets (2VDY, 3CFQ, 3CMF) were used in a molecular docking technique and the parameters associated with those targets were bestowed. Furthermore, Ramachandran charts has been projected to verify the consistency of the targeted proteins.

咪唑 [1, 2-a] 吡啶-8-羧酸是一种芳香族分子，在当前的研究中使用 DFT 方法对 6–311 ++G(d,p) 作为源水平进行了检查。使用 DFT 技术讨论了标题分子的溶剂化作用、结构表征和生物学特性。前沿分子轨道理论的准确性与气体和溶剂（包括水、DMSO、丙酮和乙腈）中的电子效应形成对比。Fukui 函数与分子静电势图一起用于寻找响应位置。借助 TD-DFT 方法（IEFPCM 标准）对紫外-可见光谱进行了仔细检查。计算 NBO 和 NLO 研究用于确定化学品的稳定性和光学特性。在所选择的溶剂中，水的偶极矩值最高 (3.89416)。使用气相和溶剂相中的多波函数实现并报告了拓扑查询，例如折合密度梯度 (RDG) 以及局部轨道定位器 (LOL) 和电子局域化函数 (ELF)。药物相似性和 ADMET 预测被用于确定该化合物对其候选药物的可行性。对接研究用于研究配体与适当蛋白质靶标的相互作用，表明标题化合物可用作抗炎药，有助于缓解关节炎、肌肉扭伤或骨折等疾病引起的疼痛。它们还有助于减少炎症、退烧和防止血液凝固。抗炎蛋白靶标（2VDY、3CFQ、3CMF) 被用于分子对接技术，并赋予了与这些目标相关的参数。此外，Ramachandran 图表已被预测用于验证目标蛋白质的一致性。