特定植物化合物对胃癌相关细菌的机制性抑制：一种全新的前沿计算方法。
Mechanistic inhibition of gastric cancer-associated bacteria by selected phytocompounds: A new cutting-edge computational approach.
作者信息
Akash Shopnil, Bayıl Imren, Mahmood Sajjat, Mukerjee Nobendu, Mili Tamanna Akter, Dhama Kuldeep, Rahman Md Anisur, Maitra Swastika, Mohany Mohamed, Al-Rejaie Salim S, Ali Nemat, Semwal Prabhakar, Sharma Rohit
机构信息
Department of Pharmacy, Faculty of Allied Health Sciences, Daffodil International University, Birulia, 1216, Ashulia, Dhaka, Bangladesh.
Department of Bioinformatics and Computational Biology, Gaziantep University, Turkey.
出版信息
Heliyon. 2023 Oct 5;9(10):e20670. doi: 10.1016/j.heliyon.2023.e20670. eCollection 2023 Oct.
BACKGROUND
() is a persistent bacterial inhabitant in the stomachs of approximately half the global populace. This bacterium is directly linked to chronic gastritis, leading to a heightened risk of duodenal and gastric ulcer diseases, and is the predominant risk factor for gastric cancer - the second most common cause of cancer-related deaths globally. The increasing prevalence of antibiotic resistance necessitates the exploration of innovative treatment alternatives to mitigate the menace.
METHODS
Initiating our study, we curated a list of thirty phytochemicals based on previous literature and subjected them to molecular docking studies. Subsequently, eight phytocompounds-Glabridin, Isoliquiritin, Sanguinarine, Liquiritin, Glycyrrhetic acid, Beta-carotin, Diosgenin, and Sarsasapogenin-were meticulously chosen based on superior binding scores. These were further subjected to an extensive computational analysis encompassing ADMET profiling, drug-likeness evaluation, principal component analysis (PCA), and molecular dynamic simulations (MDs) in comparison with the conventional drug, Mitomycin.
RESULTS
The natural compounds investigated demonstrated superior docking affinities to targets compared to the standard Mitomycin. Notably, the phytocompounds Diosgenin and Sarsasapogenin stood out due to their exceptional binding affinities and pharmacokinetic properties, including favorable ADMET profiles.
CONCLUSION
Our comprehensive and technologically-advanced approach showcases the potential of identified phytocompounds as pioneering therapeutic agents against -induced gastric malignancies. In light of our promising results, we recommend these natural compounds as potential candidates for advancing -targeted drug development. Given their potential, we strongly advocate for subsequent and studies to validate their therapeutic efficacy against this formidable gastrointestinal bacterium.
背景
（）是全球约一半人口胃中的一种常驻细菌。这种细菌与慢性胃炎直接相关，会增加十二指肠和胃溃疡疾病的风险，并且是胃癌的主要危险因素——胃癌是全球癌症相关死亡的第二大常见原因。抗生素耐药性的日益普遍使得有必要探索创新的治疗方法来减轻这一威胁。
方法
在开展我们的研究时，我们根据先前的文献整理了一份包含30种植物化学物质的清单，并对它们进行了分子对接研究。随后，基于优异的结合分数精心挑选了8种植物化合物——光甘草定、异甘草素、血根碱、甘草素、甘草次酸、β-胡萝卜素、薯蓣皂苷元和平贝母皂苷元。与传统药物丝裂霉素相比，这些化合物进一步进行了广泛的计算分析，包括ADMET分析、类药性评估、主成分分析（PCA）和分子动力学模拟（MDs）。
结果
与标准丝裂霉素相比，所研究的天然化合物对靶点表现出更高的对接亲和力。值得注意的是，植物化合物薯蓣皂苷元和贝母皂苷元因其卓越的结合亲和力和药代动力学特性（包括良好的ADMET谱）而脱颖而出。
结论
我们全面且技术先进的方法展示了所鉴定的植物化合物作为针对（此处原文缺失具体细菌名称）诱导的胃恶性肿瘤的开创性治疗药物的潜力。鉴于我们有前景的结果，我们推荐这些天然化合物作为推进（此处原文缺失具体细菌名称）靶向药物开发的潜在候选物。鉴于它们的潜力，我们强烈主张后续进行（此处原文缺失具体研究内容）研究，以验证它们对这种强大的胃肠道细菌的治疗效果。
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