In silico Molecular docking of Luteolin from Momordica charantia for dementia in Alzheimer's disease

2020 ◽  
Vol 13 (5) ◽  
pp. 2381
Author(s):  
T. Tamilanban ◽  
V Naveen Kumar ◽  
J Narayanan ◽  
S Prathusa ◽  
N Dhivya ◽  
...  
Keyword(s):  
Alzheimer’S Disease ◽  
Alzheimer's Disease ◽  
Molecular Docking ◽  
In Silico ◽  
Momordica Charantia ◽  
In Silico Molecular Docking

In silico drug repositioning for the treatment of Alzheimer's disease using molecular docking and gene expression data

RSC Advances ◽  
2016 ◽  
Vol 6 (100) ◽  
pp. 98080-98090 ◽  
Author(s):  
Hongbo Xie ◽  
Haixia Wen ◽  
Mingze Qin ◽  
Jie Xia ◽  
Denan Zhang ◽  
...  
Keyword(s):  
Gene Expression ◽  
Alzheimer’S Disease ◽  
Alzheimer's Disease ◽  
Molecular Docking ◽  
Gene Expression Data ◽  
In Silico ◽  
Drug Repositioning ◽  
Expression Data

We provided a computational drug repositioning method for the treatment of Alzheimer's disease.

scholarly journals A new guanylhydrazone derivative as a potential acetylcholinesterase inhibitor for Alzheimer's disease: synthesis, molecular docking, biological evaluation and kinetic studies by nuclear magnetic resonance

RSC Advances ◽  
2017 ◽  
Vol 7 (54) ◽  
pp. 33944-33952 ◽  
Author(s):  
Denise Cristian Ferreira Neto ◽  
Marcelle de Souza Ferreira ◽  
Elaine da Conceição Petronilho ◽  
Josélia Alencar Lima ◽  
Sirlene Oliveira Francisco de Azeredo ◽  
...  
Keyword(s):  
Alzheimer’S Disease ◽  
Alzheimer's Disease ◽  
Nuclear Magnetic Resonance ◽  
Molecular Docking ◽  
Magnetic Resonance ◽  
In Silico ◽  
Acetylcholinesterase Inhibitor ◽  
Kinetic Studies ◽  
Biological Evaluation ◽  
Nuclear Magnetic

Molecular docking, in silico studies and NMR show that the new guanylhydrazone is a promising compound for the treatment of Alzheimer's disease.

scholarly journals The Treatment of Alzheimer’s Disease through Molecular Docking Studies using Phyltetralin against Kallikrein_6: A Bioinformatic Approach

2021 ◽  
Vol 9 (VI) ◽  
pp. 3992-3999
Author(s):  
Sarita Negi
Keyword(s):  
Alzheimer’S Disease ◽  
Alzheimer's Disease ◽  
Molecular Docking ◽  
Binding Energy ◽  
In Silico ◽  
Receptor Protein ◽  
Mean Square ◽  
Mean Square Deviation ◽  
In Silico Study ◽  
Kallikrein 6

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.

scholarly journals A Possible Role of Pulegone against Glypican-1 for the Treatment of Alzheimer’s Disease through In-Silico Approach

2021 ◽  
Vol 9 (VI) ◽  
pp. 4000-4007
Author(s):  
Nikita Kaushik
Keyword(s):  
Alzheimer’S Disease ◽  
Alzheimer's Disease ◽  
Molecular Docking ◽  
Binding Energy ◽  
In Silico ◽  
Target Protein ◽  
Receptor Protein ◽  
Lipinski’S Rule ◽  
Lipinski’S Rule Of Five

Alzheimer’s disease (AD) dementia is a type of neurodegenerative disease, refers to a distinct arrival and certainly functional and mental decline which is linked with age which eventually leads to death. This current study was to demonstrate the role of pulegone against Glypican-1 for the treatment of Alzheimer’s disease through an in-silico approach. Methods: All the information and studies were gleaned from molecular docking. With the use of docking software, Docking was implemented between the target protein GPC1 (PDB ID: 4YWT) and the entire ligands. We preferred GPC1 (PDB ID: 4YWT) as a target protein and several natural compounds such as Rosmarinic acid, Allo ocimene, and Pulegone as ligands. When the preparation of protein is done, in PyRx software we introduced the entire ligand for the process of virtual screening. As reported by the result of PyRx and Lipinski’s Rule of Five, the finest compound against GPC1 with its smallest amount of binding energy was Pulegone. Results: For the procedure of molecular docking between the receptor protein GPC1 (PDB ID: 4YWT) and Pulegone a software called AutoDock Vina was used. The outcome showed 9 poses with distinct binding energy, RMSD LB (Root means square deviation Lower Bound), RMSD UB (Root mean square deviation Upper Bound). Through PyMol (an open-access tool for the visualization of the molecule), the interaction amidst Pulegone and GPC1 can be visualized. Conclusion: The merely compound which can restrain the activity of GPC1 (PDB ID: 4YWT) was Pulegone, based on the in-silico approach. Therefore in the advanced studies, Pulegone can be a capable medicine acquired from natural sources for dealing with Alzheimer’s disease.

Phytochemicals for drug discovery in Alzheimer’s disease: In silico Advances

2020 ◽  
Vol 26 ◽  
Author(s):  
Smriti Sharma ◽  
Vinayak Bhatia
Keyword(s):  
Alzheimer’S Disease ◽  
Alzheimer's Disease ◽  
Drug Design ◽  
In Silico ◽  
Drug Targets ◽  
Development Process ◽  
Phytochemical Analysis ◽  
Computational Drug Design ◽  
Novel Drugs ◽  
Game Changer

: The search for novel drugs that can prevent or control Alzheimer’s disease has attracted lot of attention from researchers across the globe. Phytochemicals are increasingly being used to provide scaffolds to design drugs for AD. In silico techniques, have proven to be a game-changer in this drug design and development process. In this review, the authors have focussed on current advances in the field of in silico medicine, applied to phytochemicals, to discover novel drugs to prevent or cure AD. After giving a brief context of the etiology and available drug targets for AD, authors have discussed the latest advances and techniques in computational drug design of AD from phytochemicals. Some of the prototypical studies in this area are discussed in detail. In silico phytochemical analysis is a tool of choice for researchers all across the globe and helps integrate chemical biology with drug design.

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