scholarly journals In Silico Study and Pharmacological Evaluation of Eplerinone as an Anti-Alzheimer’s Drug in STZ-Induced Alzheimer’s Disease Model

ACS Omega ◽  
2020 ◽  
Vol 5 (23) ◽  
pp. 13973-13983 ◽  
Author(s):  
Sundas Hira ◽  
Uzma Saleem ◽  
Fareeha Anwar ◽  
Zohaib Raza ◽  
Atta Ur Rehman ◽  
...  
JSMARTech ◽  
2020 ◽  
Vol 1 (2) ◽  
pp. 36-40
Author(s):  
Nala Mawaddani ◽  
◽  
Natalia RK Wibowo ◽  
Qumaira HH Nadhira ◽  
Ratih Ayu Pramifta ◽  
...  

Author(s):  
Sarita Negi

Alzheimer's disease (AD) is a neurodegenerative disease that generally begins leisurely and gets worse with time. Alzheimer’s disease (AD) dementia is the specific beginning of age-related declination of cognitive abilities and function, which eventually leads to death. Alzheimer’s disease (AD) is one of the neurodeteriorating disorders which is one of the mostcritical complications that our current health care system faces. The phenomenon of molecular docking has progressively become a strong tool in the field of pharmaceutical research including drug discovery. The aim of the presentin silico study was to inhibit the expression of KLK-6 (kallikrein-6) which is a target or receptor protein by its interaction with three distinct secondary metabolites for treating Alzheimer's disease (AD) through molecular docking. Methods: The in-silico study was based on molecular docking. Docking was executed amidst ligands- Quercetin (CID: 5280343), Ricinoleic Acid (CID: 643684), Phyltetralin (CID: 11223782), and the target or receptor protein Kallikrein-6 (PDB ID: 1LO6). The protein and the ligands were downloaded in the required format. Through PyRx, the ligands were virtually screened after importing them in the PyRx window. The results of PyRx and SwissADME were analyzed and the best ligand was finalized. Among the three, Phyltetralin was the best ligand contrary to KLK-6 having minimum binding energy and it was following Lipinski’s five rules along with 0 violations. Results: The final docking was carried out between Phyltetralin and KLK-6 through AutoDock Vina. The outcome showed 9 poses with distinct binding energy, RSMD LB (root mean square deviation lower bound) and RSMD UB (root mean square deviation upper bound). With the help of PyMOL which is an open-access tool for molecular visualization, the interaction amidst Phyltetralin and KLK-6 can be visualized. Conclusion: Based on this in silico study it can be concluded that KLK-6 (kallikrein-6) which is responsible for causing AD can be inhibited by ligand Phyltetralin and for the treatment of AD, phyltetralin might act as a potential drug. Thus, in future studies, Phyltetralin from natural sources can prevent Alzheimer's disease and can be proved as a promising and efficient drug for treating Alzheimer's disease.


2020 ◽  
Author(s):  
Roxanne Vasquez ◽  
Teobaldo Cuya

In recent years, studies have shown that some chemical derivatives of the cannabis plant help in the prevention and treatment of neurological diseases. Alzheimer's disease (AD) is a progressive form of dementia, which there is no cure. Therefore, its pharmacological treatment is crucial as it can help reduce the symptoms such as memory loss. Due to the limited choices of drug treatments for AD, this research will be using 9 chemical derivatives of the Cannabis plant as potential drug alternative. There is reduced levels of acetylcholine (ACh) neurotransmitter with AD patients, due to its hydrolysis carried out by the enzyme acetylcholinesterase (AChE). Thus, the focus of this in silico study will be if these 9 substances have the capacity to act as a human enzyme acetylcholinesterase inhibitor (HssAChE). Results shows that at least one Cannabis compound “Cannabicyclol” have a comparable binding energy to the commercial drug Donepezil. Moreover, the results gives insights about the what are the relevant residues in the binding process and the potential therapeutic properties of the cannabis compounds relating to the AD treatment.


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