scholarly journals How Good is Jarzynski’s Equality for Computer-Aided Drug Design?

2020 ◽  
Vol 124 (26) ◽  
pp. 5338-5349 ◽  
Author(s):  
Kiet Ho ◽  
Duc Toan Truong ◽  
Mai Suan Li
Keyword(s):  
Drug Design ◽  
Computer Aided Drug Design ◽  
Computer Aided ◽  
Jarzynski’S Equality

Computer Aided Drug Design Approaches for Identification of Novel Autotaxin (ATX) Inhibitors

2016 ◽  
Vol 23 (17) ◽  
pp. 1708-1724 ◽  
Author(s):  
Eleni Vrontaki ◽  
Georgia Melagraki ◽  
Eleanna Kaffe ◽  
Thomas Mavromoustakos ◽  
George Kokotos ◽  
...  
Keyword(s):  
Drug Design ◽  
Computer Aided Drug Design ◽  
Computer Aided

Prospects for Discovering the Secondary Metabolites of Cordyceps Sensu Lato by the Integrated Strategy

2020 ◽  
Vol 17 (2) ◽  
pp. 97-120
Author(s):  
Shabana Bibi ◽  
Yuan-Bing Wang ◽  
De-Xiang Tang ◽  
Mohammad Amjad Kamal ◽  
Hong Yu
Keyword(s):  
Drug Design ◽  
Biological Activities ◽  
Design Methods ◽  
Chinese Herbs ◽  
Active Metabolites ◽  
Computer Aided Drug Design ◽  
Design Concepts ◽  
Conventional Drug ◽  
Computer Aided ◽  
Design Techniques

: Some species of Cordyceps sensu lato are famous Chinese herbs with significant biological activities, often used as edible food and traditional medicine in China. Cordyceps represents the largest entomopathogenic group of fungi, including 40 genera and 1339 species in three families and incertae sedis of Hypocreales. Objective: Most of the Cordyceps-derivatives have been approved clinically for the treatment of various diseases such as diabetes, cancers, inflammation, cardiovascular, renal and neurological disorders and are used worldwide as supplements and herbal drugs, but there is still need for highly efficient Cordyceps-derived drugs for fatal diseases with approval of the U.S. Food and Drug Administration. Methods: Computer-aided drug design concepts could improve the discovery of putative Cordyceps- derived medicine within less time and low budget. The integration of computer-aided drug design methods with experimental validation has contributed to the successful discovery of novel drugs. Results: This review focused on modern taxonomy, active metabolites, and modern drug design techniques that could accelerate conventional drug design and discovery of Cordyceps s. l. Successful application of computer-aided drug design methods in Cordyceps research has been discussed. Conclusion: It has been concluded that computer-aided drug design techniques could influence the multiple target-focused drug design, because each metabolite of Cordyceps has shown significant activities for the various diseases with very few or no side effects.

Zoning in on Tankyrases: A Brief Review on the Past, Present and Prospective Studies

2020 ◽  
Vol 19 (16) ◽  
pp. 1920-1934
Author(s):  
Xylia Q. Peters ◽  
Thembeka H. Malinga ◽  
Clement Agoni ◽  
Fisayo A. Olotu ◽  
Mahmoud E.S. Soliman
Keyword(s):  
Drug Design ◽  
Small Molecule ◽  
Small Molecule Inhibitors ◽  
Design Methods ◽  
Selective Inhibitors ◽  
Computer Aided Drug Design ◽  
Cellular Processes ◽  
Conventional Drug ◽  
Computer Aided ◽  
Tankyrase 1

Background: Tankyrases are known for their multifunctionalities within the poly(ADPribose) polymerases family and playing vital roles in various cellular processes which include the regulation of tumour suppressors. Tankyrases, which exist in two isoforms; Tankyrase 1 and 2, are highly homologous and an integral part of the Wnt β -catenin pathway that becomes overly dysregulated when hijacked by pro-carcinogenic machineries. Methods: In this review, we cover the distinct roles of the Tankyrase isoforms and their involvement in the disease pathogenesis. Also, we provide updates on experimentally and computationally derived antagonists of Tankyrase whilst highlighting the precedence of integrative computer-aided drug design methods towards the discovery of selective inhibitors. Results: Despite the high prospects embedded in the therapeutic targeting and blockade of Tankyrase isoforms, the inability of small molecule inhibitors to achieve selective targeting has remained a major setback, even until date. This explains numerous incessant drug design efforts geared towards the development of highly selective inhibitors of the respective Tankyrase isoforms since they mediate distinct aberrancies in disease progression. Therefore, considering the setbacks of conventional drug design methods, can computer-aided approaches actually save the day? Conclusion: The implementation of computer-aided drug design techniques in Tankyrase research could help complement experimental methods and facilitate ligand/structure-based design and discovery of small molecule inhibitors with enhanced selectivity.

scholarly journals Advances in Applying Computer-Aided Drug Design for Neurodegenerative Diseases

2021 ◽  
Vol 22 (9) ◽  
pp. 4688
Author(s):  
Mootaz M. Salman ◽  
Zaid Al-Obaidi ◽  
Philip Kitchen ◽  
Andrea Loreto ◽  
Roslyn M. Bill ◽  
...  
Keyword(s):  
Drug Design ◽  
Neurodegenerative Diseases ◽  
Docking Studies ◽  
New Drugs ◽  
Computer Aided Drug Design ◽  
Biological Assays ◽  
Advantages And Disadvantages ◽  
Computer Aided ◽  
Research Challenge ◽  
The Cost

Neurodegenerative diseases (NDs) including Alzheimer’s disease, Parkinson’s disease, amyotrophic lateral sclerosis, and Huntington’s disease are incurable and affect millions of people worldwide. The development of treatments for this unmet clinical need is a major global research challenge. Computer-aided drug design (CADD) methods minimize the huge number of ligands that could be screened in biological assays, reducing the cost, time, and effort required to develop new drugs. In this review, we provide an introduction to CADD and examine the progress in applying CADD and other molecular docking studies to NDs. We provide an updated overview of potential therapeutic targets for various NDs and discuss some of the advantages and disadvantages of these tools.

Current trends in computer aided drug design and a highlight of drugs discovered via computational techniques: A review

2021 ◽  
pp. 113705
Author(s):  
Victor T. Sabe ◽  
Thandokuhle Ntombela ◽  
Lindiwe A. Jhamba ◽  
Glenn E.M. Maguire ◽  
Thavendran Govender ◽  
...  
Keyword(s):  
Drug Design ◽  
Computational Techniques ◽  
Computer Aided Drug Design ◽  
Current Trends ◽  
Computer Aided
Sign in / Sign up

Export Citation Format

Share Document