Possible cerebroprotective effect of citronellal: molecular docking, MD simulation and in vivo investigations

体内 对接(动物) 一氧化氮 分子动力学 化学 一氧化氮合酶 生物信息学 药理学 生物化学 生物 医学 计算化学 兽医学 有机化学 基因 生物技术
作者
G. Vamshi,D. S. N. B. K. Prasanth,Aruna Sampath,Manjunath Dammalli,Pankaj Kumar,G. S.,Praveen Kumar Pasala,Gopalam Somasekhar,Madhusudhana Chetty Challa,Ramesh Alluril,Venkata Ramireddy Narala
出处
期刊:Journal of Biomolecular Structure & Dynamics [Taylor & Francis]
卷期号:: 1-12
标识
DOI:10.1080/07391102.2023.2220025
摘要

This study focused on molecular docking, dynamic simulation, and in vivo approaches to examine the molecular interactions between citronellal (CT) and neurotoxic proteins. In silico studies of CT were performed using proteins involved in the pathophysiology of stroke, such as interleukin-6 (IL-6), interleukin-12 (IL-12), TNF-α, and nitric oxide synthase (NOS), to determine the binding affinity based on their interactions. The docking results of CT revealed that, among the targets, NOS had a better binding energy of −6.4 Kcal/mol. NOS showed good hydrophobic interactions: TYR A, 347; VAL A, 352; PRO A, 350; TYR A, 373 amino acids. Interactions with IL-6, TNF-α, and IL-12 resulted in lower binding affinities of −3.7, −3.9 and −3.1 Kcal/mol. Based on molecular dynamics simulations of 100 ns, the binding affinity of CT (-66.782 ± 7.309 kJ/mol) was well complemented, and NOS stability at the docked site was confirmed. In in vivo studies, cerebral stroke was induced by occlusion of the bilateral common carotid arteries for 30 min and reperfusion for 4 h. CT treatment protected the brain by decreasing cerebral infarction size, increasing GSH(p < 0.001***), decreasing MPO (p < 0.001***), MDA (p < 0.001***), NO production (p < 0.01**), and AChE (p < 0.001***) compared to stroke rats. Histopathological examination revealed that CT treatment reduced the severity of cerebral damage. The investigation concluded that CT strongly binds to NOS, as observed in molecular docking and dynamic simulation studies, which are involved in nitric oxide production, leading to cerebral damage, and CT treatment reduces NO production and oxidative stress parameters, and increases antioxidants via inhibition of NOS function.Communicated by Ramaswamy H. Sarma
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