3D-Pharmacophore Identification for κ-Opioid Agonists Using Ligand-Based Drug-Design Techniques

2010 ◽  
pp. 277-307 ◽  
Author(s):  
Noriyuki Yamaotsu ◽  
Shuichi Hirono
Keyword(s):  
Drug Design ◽  
Opioid Agonists ◽  
3D Pharmacophore ◽  
Pharmacophore Identification ◽  
Design Techniques

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.

scholarly journals 3D Pharmacophore-Based Discovery of Novel KV10.1 Inhibitors with Antiproliferative Activity

Cancers ◽  
2021 ◽  
Vol 13 (6) ◽  
pp. 1244
Author(s):  
Žan Toplak ◽  
Louise Antonia Hendrickx ◽  
Špela Gubič ◽  
Štefan Možina ◽  
Bojana Žegura ◽  
...  
Keyword(s):  
Drug Design ◽  
Tumour Marker ◽  
Design Methods ◽  
Dependent Manner ◽  
Structural Class ◽  
Pharmacophore Modelling ◽  
3D Pharmacophore ◽  
Whole Cell Patch Clamp ◽  
Ic50 Value ◽  
Voltage Dependent

(1) Background: The voltage-gated potassium channel KV10.1 (Eag1) is considered a near- universal tumour marker and represents a promising new target for the discovery of novel anticancer drugs. (2) Methods: We utilized the ligand-based drug discovery methodology using 3D pharmacophore modelling and medicinal chemistry approaches to prepare a novel structural class of KV10.1 inhibitors. Whole-cell patch clamp experiments were used to investigate potency, selectivity, kinetics and mode of inhibition. Anticancer activity was determined using 2D and 3D cell-based models. (3) Results: The virtual screening hit compound ZVS-08 discovered by 3D pharmacophore modelling exhibited an IC50 value of 3.70 µM against KV10.1 and inhibited the channel in a voltage-dependent manner consistent with the action of a gating modifier. Structural optimization resulted in the most potent KV10.1 inhibitor of the series with an IC50 value of 740 nM, which was potent on the MCF-7 cell line expressing high KV10.1 levels and low hERG levels, induced significant apoptosis in tumour spheroids of Colo-357 cells and was not mutagenic. (4) Conclusions: Computational ligand-based drug design methods can be successful in the discovery of new potent KV10.1 inhibitors. The main problem in the field of KV10.1 inhibitors remains selectivity against the hERG channel, which needs to be addressed in the future also with target-based drug design methods.

scholarly journals Genetic and structural analyses of ssRNA viruses pave the way for the discovery of novel antiviral pharmacological targets

2021 ◽  
Author(s):  
Dimitrios Vlachakis
Keyword(s):  
Artificial Intelligence ◽  
Big Data ◽  
Drug Design ◽  
Antiviral Drug ◽  
Pharmacophore Identification ◽  
Pharmacological Targets ◽  
The Way

In the era of big data and artificial intelligence a lot of new discoveries have influenced the field of antiviral drug design and pharmacophore identification. Viruses have always been a...

scholarly journals RAPID: Randomized pharmacophore identification for drug design

1998 ◽  
Vol 10 (4) ◽  
pp. 263-272 ◽  
Author(s):  
P.W. Finn ◽  
L.E. Kavraki ◽  
J.-C. Latombe ◽  
R. Motwani ◽  
C. Shelton ◽  
...  
Keyword(s):  
Drug Design ◽  
Pharmacophore Identification
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