Faculty Opinions recommendation of Fluorination patterning: A study of structural motifs that impact physicochemical properties of relevance to drug discovery.

2015 ◽  
Author(s):  
John Lowe
Keyword(s):  
Drug Discovery ◽  
Physicochemical Properties ◽  
Structural Motifs

Fluorination Patterning: A Study of Structural Motifs That Impact Physicochemical Properties of Relevance to Drug Discovery

2015 ◽  
Vol 58 (22) ◽  
pp. 9041-9060 ◽  
Author(s):  
Quentin A. Huchet ◽  
Bernd Kuhn ◽  
Björn Wagner ◽  
Nicole A. Kratochwil ◽  
Holger Fischer ◽  
...  
Keyword(s):  
Drug Discovery ◽  
Physicochemical Properties ◽  
Structural Motifs

A chemoinformatic analysis of atoms, scaffolds and functional groups in natural products

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Joelle Ngo Hanna ◽  
Boris D. Bekono ◽  
Luc C. O. Owono ◽  
Flavien A. A. Toze ◽  
James A. Mbah ◽  
...  
Keyword(s):  
Natural Products ◽  
Drug Discovery ◽  
Physicochemical Properties ◽  
Functional Groups ◽  
Atomic Composition ◽  
Synthetic Compounds ◽  
Chemical Libraries ◽  
Synthetic Drugs ◽  
Drugs Analysis ◽  
Chemical Class

Abstract In the quest to know why natural products (NPs) have often been considered as privileged scaffolds for drug discovery purposes, many investigations into the differences between NPs and synthetic compounds have been carried out. Several attempts to answer this question have led to the investigation of the atomic composition, scaffolds and functional groups (FGs) of NPs, in comparison with synthetic drugs analysis. This chapter briefly describes an atomic enumeration method for chemical libraries that has been applied for the analysis of NP libraries, followed by a description of the main differences between NPs of marine and terrestrial origin in terms of their general physicochemical properties, most common scaffolds and “drug-likeness” properties. The last parts of the work describe an analysis of scaffolds and FGs common in NP libraries, focusing on huge NP databases, e.g. those in the Dictionary of Natural Products (DNP), NPs from cyanobacteria and the largest chemical class of NP – terpenoids.

scholarly journals A Novel In Vitro Approach for Simultaneous Evaluation of CYP3A4 Inhibition and Kinetic Aqueous Solubility

2014 ◽  
Vol 20 (2) ◽  
pp. 254-264 ◽  
Author(s):  
José Pérez ◽  
Caridad Díaz ◽  
Francisco Asensio ◽  
Alexandra Palafox ◽  
Olga Genilloud ◽  
...  
Keyword(s):  
Drug Discovery ◽  
Physicochemical Properties ◽  
Safety Concern ◽  
Aqueous Solubility ◽  
Cyp3a4 Inhibition ◽  
Use Of Resources ◽  
Simultaneous Evaluation ◽  
New Chemical Entities ◽  
Further Development

In the early stages of the drug discovery process, evaluation of the drug metabolism and physicochemical properties of new chemical entities is crucial to prioritize those candidates displaying a better profile for further development. In terms of metabolism, drug–drug interactions mediated through CYP450 inhibition are a significant safety concern, and therefore the effect of new candidate drugs on CYP450 activity should be screened early. In the initial stages of drug discovery, when physicochemical properties such as aqueous solubility have not been optimized yet, there might be a large number of candidate compounds showing artificially low CYP450 inhibition, and consequently potential drug–drug interaction toxicity might be overlooked. In this work, we present a novel in vitro approach for simultaneous evaluation of CYP3A4 inhibition potential and kinetic aqueous solubility (NIVA-CYPI-KS). This new methodology is based on fluorogenic CYP450 activities and turbidimetric measurements for compound solubility, and it provides a significant improvement in the use of resources and a better understanding of CYP450 inhibition data.

scholarly journals Structural motifs in salts of sulfathiazole: implications for design of salt forms in pharmaceuticals APIs

CrystEngComm ◽  
2018 ◽  
Vol 20 (24) ◽  
pp. 3428-3434
Author(s):  
Colin C. Seaton ◽  
Rayan R. Thomas ◽  
Eman A. A. Essifaow ◽  
Elisa Nauha ◽  
Tasnim Munshi ◽  
...  
Keyword(s):  
Physicochemical Properties ◽  
Crystal Packing ◽  
Active Pharmaceutical Ingredients ◽  
Structural Motifs ◽  
Pharmaceutical Ingredients ◽  
The Creation ◽  
Salt Forms

The creation of salts is a frequently used approach to modify physicochemical properties of active pharmaceutical ingredients. This work prepares a collection of sulfathiazole salts to probe the influence of counterion structure on crystal packing.

scholarly journals BIOFACQUIM: A Mexican Compound Database of Natural Products

Biomolecules ◽  
2019 ◽  
Vol 9 (1) ◽  
pp. 31 ◽  
Author(s):  
B. Pilón-Jiménez ◽  
Fernanda Saldívar-González ◽  
Bárbara Díaz-Eufracio ◽  
José Medina-Franco
Keyword(s):  
Natural Products ◽  
Drug Discovery ◽  
Physicochemical Properties ◽  
Chemical Space ◽  
Structural Diversity ◽  
Proof Of Concept ◽  
Molecular Fingerprints ◽  
The Public ◽  
Compound Database

Compound databases of natural products have a major impact on drug discovery projects and other areas of research. The number of databases in the public domain with compounds with natural origins is increasing. Several countries, Brazil, France, Panama and, recently, Vietnam, have initiatives in place to construct and maintain compound databases that are representative of their diversity. In this proof-of-concept study, we discuss the first version of BIOFACQUIM, a novel compound database with natural products isolated and characterized in Mexico. We discuss its construction, curation, and a complete chemoinformatic characterization of the content and coverage in chemical space. The profile of physicochemical properties, scaffold content, and diversity, as well as structural diversity based on molecular fingerprints is reported. BIOFACQUIM is available for free.

scholarly journals The role and impact of high throughput biomimetic measurements in drug discovery

ADMET & DMPK ◽  
2018 ◽  
Vol 6 (2) ◽  
pp. 74-84 ◽  
Author(s):  
Shenaz Bunally ◽  
Robert J Young
Keyword(s):  
High Performance Liquid Chromatography ◽  
Liquid Chromatography ◽  
Drug Discovery ◽  
Physicochemical Property ◽  
Physicochemical Properties ◽  
High Throughput ◽  
High Performance ◽  
Cost Effective ◽  
High Quality ◽  
The Right

During the early phase of drug discovery, it is becoming increasingly important to acquire the full physicochemical profile of molecules. For this purpose, there is a strong interest in developing efficient and cost-effective platforms for fast and reliable measurements of physicochemical properties. We have developed an automated physchem platform which ensures that consistent, comprehensive, and high-quality physicochemical property measurements and derived property information for 100's of compounds per week are available alongside potency data at the right time to guide compound progression decisions. We discuss the routine assessments of biomimetic properties using high throughput automated high-performance liquid chromatography (HPLC) platforms, with details of the methods and hardware employed, also with illustrations of the quality and impact of the data generated.

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