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.

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 AKTIVITAS DARI KUERSETIN SEBAGAI AGEN PENCERAH KULIT SECARA IN SILICO

Jurnal Kimia ◽  
2019 ◽  
pp. 207
Author(s):  
K. D. Adnyani ◽  
L. W. E. Lestari ◽  
H. Prabowo ◽  
P. A. I. A. Siaka ◽  
N. P. L. Laksmiani
Keyword(s):  
Molecular Docking ◽  
Binding Energy ◽  
In Silico ◽  
Target Protein ◽  
Related Protein ◽  
Skin Whitening ◽  
Whitening Agent ◽  
Docking Method ◽  
Tyrosinase Related Protein ◽  
Molecular Docking Method

Increasing melanogenesis process causes excessive melanin synthesis resulting in darkening of the skin color. The melanogenesis process requires mealnogenesis enzymes, one of which is tyrosinase-related protein 1. One of the flavonoid compounds that has the potential as a skin lightening agent is quercetin. The antioxidant activity of quercetin plays a very important role in antimelanogenesis. This study aims to determine the affinity and molecular mechanism of quercetin on the target protein tyrosinase-related protein 1 using in silico molecular docking method. Molecular docking is carried out through stages including optimization of the structure of quercetin compounds, preparation of the target protein tyrosinase-related protein 1, validation of the molecular docking method, and docking of quercetin on the tyrosinase-related protein 1. Docking of quercetin with tyrosinase-related protein 1 produces binding energy values of -7.81 kcal/mol, while docking of native ligand with tyrosinase-related protein 1 produces binding energy values of -5.39 kcal/mol. Quercetin has a strong affinity for tyrosinase-related protein 1 which is indicated by the binding energy from the docking results. Quercetin has activity as a skin whitening agent with in silico test with molecular mechanisms through inhibition of the activity of tyrosinase-related protein 1 enzyme.  Keywords: skin whitening agent, in silico, quercetin, tyrosinase-related protein 1

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 Computational analysis by molecular docking of thirty alkaloid compounds from medicinal plants as potent inhibitors of SARS-CoV-2 main protease

2021 ◽  
Vol 4 (4) ◽  
pp. 487-503
Author(s):  
Tunga Kuhana A ◽  
◽  
Jason T. Kilembe ◽  
Aristote Matondo ◽  
Khamis M. Yussuf ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Binding Energy ◽  
Medicinal Plants ◽  
Computational Analysis ◽  
Potential Drug ◽  
Lipinski’S Rule ◽  
Main Protease ◽  
Lipinski’S Rule Of Five ◽  
Potential Inhibitors ◽  
Therapeutic Profile

Year 2020 has been highly affected by the COVID-19 outbreak. The urgent need for a potent and effective drug for the treatment of this malignancy put pressure on researchers and scientists worldwide to develop a potential drug or a vaccine to resist SARS-CoV-2 virus. We report in this paper the assessment of the efficiency of thirty alkaloid compounds derived from African medicinal plants against the SARS-CoV-2 main protease through molecular docking and bioinformatics approaches. The results revealed four potential inhibitors (ligands 18, 21, 23 and 24) with 12.26 kcal/mol being the highest binding energy. Additionally, in silico drug-likeness and ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity) properties for the four ligands showed a good predicted therapeutic profile of druggability, and fully obey the Lipinski's rule of five as well.

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