Gogoi Barbi, Saikia S P
Agrotechnology and Rural Development Division (ARDD), CSIR-North East Institute of Science and Technology, Jorhat 785006, Assam, India.
Academy of Scientific and Innovative Research (AcSIR), Ghaziabad 201002, India.
Evid Based Complement Alternat Med. 2022 Nov 2;2022:3106363. doi: 10.1155/2022/3106363. eCollection 2022.
Cancer is a second leading cause of death in the world, killing approximately 3500 per million people each year. Therefore, the drugs with multitarget pharmacology based on biological networks are crucial to investigate the molecular mechanisms of cancer drugs and repurpose the existing drugs to reduce adverse effects. is a diversified genus with a wide range of economic and pharmacological properties. Limited studies were conducted on the genus's putative anticancer properties and the mechanisms of action based on biological networks remains unknown. This study was aimed to construct the possible compound/target/pathway biological networks for anticancer effect of sp. using docking weighted network pharmacological approach and to investigate its potential mechanism of action.
A total of 194 natural sp. Compounds were retrieved from public databases and screened using eight molecular descriptors. The cancer-associated gene targets were retrieved from databases and the function of the target genes with related pathways were examined. Cytoscape v3.7.2 was used to build three major networks: compound-target network, target-target pathway network, and compound-target-pathway network.
Our finding indicates that the anticancer activity of sp. involves 6 compounds, 9 targets, and 63 signaling pathways, resulting in multicompounds, multitargets, and multipathways networks. Additionally, molecular dynamics (MD) simulations were used to estimate the binding affinity of the best hit protein-ligand complexes. Conclusion. This study suggests the potential anticancer activity of sp. which could further contribute to scavenger novel compounds for the development of new alternative anticancer drugs.
癌症是全球第二大致死原因，每年每百万人口中约有3500人死于癌症。因此，基于生物网络的多靶点药理学药物对于研究抗癌药物的分子机制以及重新利用现有药物以减少不良反应至关重要。[属名]是一个具有多种经济和药理特性的多样化属。关于该属假定的抗癌特性以及基于生物网络的作用机制的研究有限。本研究旨在使用对接加权网络药理学方法构建[物种名]抗癌作用的可能化合物/靶点/途径生物网络，并研究其潜在作用机制。
从公共数据库中检索了总共194种天然[物种名]化合物，并使用八个分子描述符进行筛选。从数据库中检索癌症相关基因靶点，并检查具有相关途径的靶基因的功能。使用Cytoscape v3.7.2构建三个主要网络：化合物-靶点网络、靶点-靶点途径网络和化合物-靶点-途径网络。
我们的研究结果表明，[物种名]的抗癌活性涉及6种化合物、9个靶点和63条信号通路，形成了多化合物、多靶点和多途径网络。此外，使用分子动力学（MD）模拟来估计最佳命中蛋白-配体复合物的结合亲和力。结论。本研究表明[物种名]具有潜在的抗癌活性，这可能进一步有助于筛选新型化合物以开发新的替代抗癌药物。
