伯内蒂柯西拉,Q热的病原体,是一种胞内病原体,对全球公共卫生构成重大威胁。迫切需要可靠和有效的治疗方法,同时迫切需要进一步研究其基因组的分子特征。在伯氏柯西氏菌的基因组景观中,许多假设的蛋白质仍未被识别,强调深入研究的必要性。在这项研究中,我们进行了全面的计算机模拟分析,以鉴定和优先考虑潜在的柯西氏菌假设蛋白,旨在阐明未表征蛋白质的结构和功能。此外,我们深入研究了物理化学性质,本地化,分子动力学和模拟,并评估了初选,次要,和使用各种生物信息学工具的三级结构。计算机分析显示,未表征的蛋白质包含保守的Mth938样结构域,提示在前脂肪细胞分化和脂肪形成中的作用。亚细胞定位预测表明它存在于细胞质中,暗示在细胞过程中的重要作用。虚拟筛选鉴定了具有高结合亲和力的配体,这表明该蛋白质作为抗Q热药物靶标的潜力。分子动力学模拟证实了这些配合物的稳定性,表明它们的治疗相关性。这些发现提供了来自C.burnetii的未表征蛋白质的结构和功能概述。这与脂肪生成有关.这项研究强调了计算机方法在揭示未表征蛋白质的生物学作用和促进发现新治疗策略方面的力量。这些发现为进一步研究蛋白质在脂肪形成中的作用提供了有价值的初步数据。
Coxiella burnetii, the causative agent of Q fever, is an intracellular pathogen posing a significant global public health threat. There is a pressing need for dependable and effective treatments, alongside an urgency for further research into the molecular characterization of its genome. Within the genomic landscape of Coxiella burnetii, numerous hypothetical proteins remain unidentified, underscoring the necessity for in-depth study. In this study, we conducted comprehensive in silico analyses to identify and prioritize potential hypothetical protein of Coxiella burnetii, aiming to elucidate the structure and function of uncharacterized protein. Furthermore, we delved into the physicochemical properties, localization, and molecular dynamics and simulations, and assessed the primary, secondary, and tertiary structures employing a variety of bioinformatics tools. The in-silico analysis revealed that the uncharacterized protein contains a conserved Mth938-like domain, suggesting a role in preadipocyte differentiation and adipogenesis. Subcellular localization predictions indicated its presence in the cytoplasm, implicating a significant role in cellular processes. Virtual screening identified ligands with high binding affinities, suggesting the protein\'s potential as a drug target against Q fever. Molecular dynamics simulations confirmed the stability of these complexes, indicating their therapeutic relevance. The findings provide a structural and functional overview of an uncharacterized protein from C. burnetii, implicating it in adipogenesis. This study underscores the power of in-silico approaches in uncovering the biological roles of uncharacterized proteins and facilitating the discovery of new therapeutic strategies. The findings provide valuable preliminary data for further investigation into the protein\'s role in adipogenesis.