Molecular Docking and Recent Advances in the Design and Development of Cholinesterase Inhibitor Scaffolds: Coumarin Hybrids

2019 ◽  
Vol 4 (48) ◽  
pp. 14140-14156
Author(s):  
Aso Hameed Hasan ◽  
Syazwani Itri Amran ◽  
Faiq Hama Saeed Hussain ◽  
Baram Ahmed Jaff ◽  
Joazaizulfazli Jamalis
Keyword(s):  
Molecular Docking ◽  
Cholinesterase Inhibitor ◽  
Design And Development ◽  
Recent Advances ◽  
Inhibitor Scaffolds

scholarly journals Molecular Docking-Based Design and Development of a Highly Selective Probe Substrate for UDP-glucuronosyltransferase 1A10

2018 ◽  
Vol 15 (3) ◽  
pp. 923-933 ◽  
Author(s):  
Risto O. Juvonen ◽  
Sanna Rauhamäki ◽  
Sami Kortet ◽  
Sanna Niinivehmas ◽  
Johanna Troberg ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Design And Development ◽  
Udp Glucuronosyltransferase

Role of Molecular Docking in Computer-Aided Drug Design and Development

2016 ◽  
pp. 1-28
Author(s):  
Rahul Agarwal ◽  
Ashutosh Singh ◽  
Subhabrata Sen
Keyword(s):  
Molecular Docking ◽  
Drug Design ◽  
Protein Binding ◽  
Design And Development ◽  
Advantages And Disadvantages ◽  
Computer Aided ◽  
Drug Designing ◽  
Near Future

Molecular Docking is widely used in CADD (Computer-Aided Drug Designing), SBDD (Structure-Based Drug Designing) and LBDD (Ligand-Based Drug Designing). It is a method used to predict the binding orientation of one molecule with the other and used for any kind of molecule based on the interaction like, small drug molecule with its protein target, protein – protein binding or a DNA – protein binding. Docking is very much popular technique due to its reliable prediction properties. This book chapter will provide an overview of diverse docking methodologies present that are used in drug design and development. There will be discussion on several case studies, pertaining to each method, followed by advantages and disadvantages of the discussed methodology. It will typically aim professionals in the field of cheminformatics and bioinformatics, both in academia and in industry and aspiring scientists and students who want to take up this as a profession in the near future. We will conclude with our opinion on the effectiveness of this technology in the future of pharmaceutical industry.

Aqueous electrocatalytic N2 reduction for ambient NH3 synthesis: recent advances in catalyst development and performance improvement

2020 ◽  
Vol 8 (4) ◽  
pp. 1545-1556 ◽  
Author(s):  
Xiaojuan Zhu ◽  
Shiyong Mou ◽  
Qiling Peng ◽  
Qian Liu ◽  
Yonglan Luo ◽  
...  
Keyword(s):  
Performance Improvement ◽  
Reduction Reaction ◽  
Design And Development ◽  
Research Directions ◽  
Catalyst Development ◽  
Recent Advances ◽  
Ambient Nh3 ◽  
And Performance ◽  
Catalytic Performances

In this review, we summarize recent advances in the design and development of electrocatalysts for the N2 reduction reaction. We also discuss the strategies to boost catalytic performances, the methods for reliable NRR experiments, and perspectives for further research directions.

Design and Development of Potent Drug Inhibitor to MDM2 Protein in Cancer Through Molecular Docking Studies

2011 ◽  
Vol 3 (3) ◽  
pp. 28-30
Author(s):  
Manal Ali Elhag Manal Ali Elhag ◽  
◽  
Nazar Mohammed Gabra Nazar Mohammed Gabra ◽  
M. A. Baseer M. A. Baseer
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Design And Development ◽  
Mdm2 Protein ◽  
Molecular Docking Studies ◽  
Potent Drug

scholarly journals De-novo Drug Design, Molecular Docking and In-Silico Molecular Prediction of AChEI Analogues through CADD Approaches as Anti-Alzheimer’s Agents

2020 ◽  
Vol 16 (1) ◽  
pp. 54-72 ◽  
Author(s):  
Surabhi Pandey ◽  
B.K. Singh
Keyword(s):  
Molecular Docking ◽  
Drug Design ◽  
Inhibitory Activity ◽  
In Silico ◽  
Active Sites ◽  
De Novo ◽  
Docking Studies ◽  
Target Protein ◽  
Design And Development ◽  
Reference Drug

Background: There are over 44 million persons who suffer with Alzheimer’s disease (AD) worldwide, no existence of cure and only symptomatic treatments are available for it. The aim of this study is to evaluate the anti-Alzheimer potential of designed AChEI analogues using computer simulation docking studies. AChEIs are the most potential standards for treatment of AD, because they have proven efficacy. Among all AChEIs donepezil possesses lowest adverse effects, it can treat mildmoderate- severe AD and only once-daily dosing is required. Therefore, donepezil is recognized as a significant prototype for design and development of new drug molecule. Methods: In this study the Inhibitory potential of the design compounds on acetylcholinesterase enzyme has been evaluated. Docking studies has been performed which further analyzed by in-silico pharmacokinetic evaluation through pharmacopredicta after that Interaction modes with enzyme active sites were determined. Docking studies revealed that there is a strong interaction between the active sites of AChE enzyme and analyzed compounds. Results: As a result 26 compounds have been indicates better inhibitory activity on AChE enzyme and all the screening parameters have also been satisfied by all 26 compounds. From these 26 compounds, six compounds 17, 18, 24, 30, 36 and 56 are found to be the most potent inhibitors of this series by insilico study through INVENTUS v 1.1 software, having highest bio-affinities i.e. - 8.51, - 7.67, - 8.30, - 7.59, - 8.71 and -7.62 kcal/mol respectively, while the standard or reference drug donepezil had binding affinity of - 6.32 kcal/mol. Conclusion: Computer aided drug design approach has been playing an important role in the design and development of novel anti- AD drugs. With the help of structure based drug design some novel analogues of donepezil have been designed and the molecular docking studies with structure based ADME properties prediction studies is performed for prediction of AChE inhibitory activity. The binding mode of proposed compounds with target protein i.e. AChE has been evaluated and the resulting data from docking studies explains that all of the newly designed analogues had significantly high affinity towards target protein compared to donepezil as a reference ligand.

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