斑马鱼
氧化应激
帕金森病
对接(动物)
组织病理学
药理学
疾病
化学
医学
病理
生物化学
基因
护理部
作者
Amrita Babu,DSNBK Prasanth,Deepak A. Yaraguppi,Siva Prasad Panda,Sheikh F. Ahmad,Haneen A. Al-Mazroua,A Sai,Praveen Kumar Pasala
标识
DOI:10.1016/j.cbpc.2024.109997
摘要
In this study, the antiparkinson effect of khellin (KL) on rotenone-induced Parkinson's disease (PD) was examined in zebrafish. Initially, In silico evaluations, such as drug likeness and ADME/T analysis, confirmed the pharmacological viability of KL. Molecular docking and molecular dynamics (MD) analysis revealed stable binding interactions between KL and monamine oxidase B (MAO-B). Molecular docking results for KL and pioglitazone (CCl) revealed binding energies of -6.5 and -10.4 kcal/mol, respectively. Later, molecular dynamics (MD) studies were performed to assess the stability of these complexes, which yielded binding energies of -36.04 ± 55.21 and -56.2 ± 80.63 kJ/mol for KL and CCl, respectively. These results suggest that KL exhibits considerable binding affinity for MAO-B. In In vitro studies, according to the DPPH free radical scavenging assay, KL exhibited significant antioxidant effects, indicating that it can promote redox balance with an IC
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