Biodiversity, chemical diversity and drug discovery

2007 ◽  
pp. 141-174 ◽  
Author(s):  
Sheo B. Singh ◽  
Fernando Pelaez
Keyword(s):  
Drug Discovery ◽  
Chemical Diversity

Oxazole-Based Compounds As Anticancer Agents

2020 ◽  
Vol 26 (41) ◽  
pp. 7337-7371 ◽  
Author(s):  
Maria A. Chiacchio ◽  
Giuseppe Lanza ◽  
Ugo Chiacchio ◽  
Salvatore V. Giofrè ◽  
Roberto Romeo ◽  
...  
Keyword(s):  
Cancer Research ◽  
Drug Discovery ◽  
Anticancer Agents ◽  
Heterocyclic Compounds ◽  
Chemical Diversity ◽  
Biologically Active ◽  
New Drugs ◽  
The Core ◽  
Anti Cancer ◽  
Biologically Active Derivatives

: Heterocyclic compounds represent a significant target for anti-cancer research and drug discovery, due to their structural and chemical diversity. Oxazoles, with oxygen and nitrogen atoms present in the core structure, enable various types of interactions with different enzymes and receptors, favoring the discovery of new drugs. Aim of this review is to describe the most recent reports on the use of oxazole-based compounds in anticancer research, with reference to the newly discovered iso/oxazole-based drugs, to their synthesis and to the evaluation of the most biologically active derivatives. The corresponding dehydrogenated derivatives, i.e. iso/oxazolines and iso/oxazolidines, are also reported.

Secondary Metabolites of Plant Origin containing Carbazole as Lead Molecule: A Review

2019 ◽  
Vol 05 ◽  
Author(s):  
Atul Sharma ◽  
Devender Pathak
Keyword(s):  
Drug Discovery ◽  
Heterocyclic Compounds ◽  
Biological Activities ◽  
Chemical Compounds ◽  
Lethal Effect ◽  
Chemical Diversity ◽  
Chemical Transformations ◽  
Pharmacological Effects ◽  
Structural Class ◽  
Biological Targets

Keeping this fact that study of a body is biology but life is all about chemicals and chemical transformations, many medicinal chemist start research in finding new and novel chemical compounds which having pharmacological activities. Most of those chemical compounds which are having active pharmacological effects are heterocyclic compounds. Heterocyclic compounds clutch a particular place among pharmaceutically active natural and synthetic compounds. The ability to serve both as biomimetics and reactive pharmacophores of heterocyclic nuclei is incredible and it has principally contributed to their unique value as traditional key elements of numerous drugs. These heterocyclic nuclei offer a huge area for new lead molecules for drug discovery and for generation of activity relationships with biological targets to enhance pharmacological effects. For these reasons, it is not surprising that this structural class has received special attention in drug discovery. The hydrogen bond acceptors and donors arranged in a manner of a semi-rigid skeleton in heterocyclic rings and therefore they can present a varied display of significant pharmacophores. Lead identification and optimization of drug target probable can be achieved by generation of chemical diversity produced by derivatization of heterocyclic pharmacophores with different groups or substituents. A tricyclic carbazole nucleus is an integral part of naturally occurring alkaloids and synthetic derivatives, possessing various potential biological activities such as anticancer, antimicrobial and antiviral. Binding mechanism of carbazole with target receptor as a molecule or fused molecule exhibits the potential lethal effect.

Biotechnological utilization of plant genetic resources for the production of phytopharmaceuticals

2005 ◽  
Vol 3 (2) ◽  
pp. 83-89 ◽  
Author(s):  
H. Rischer ◽  
K.-M. Oksman-Caldentey
Keyword(s):  
Tissue Culture ◽  
Natural Products ◽  
Drug Discovery ◽  
New Technology ◽  
Plant Genetic Resources ◽  
Chemical Diversity ◽  
Wild Plants ◽  
Discovery Process ◽  
Drug Discovery Process ◽  
Pharmaceutical Activity

Natural products from plants are still important sources for the development of drugs, despite their recent neglect in pharmaceutical discovery programmes. The rapidly dwindling number of species endangers the availability of these natural compounds, which are characterized by the immense chemical and functional diversity ultimately responsible for their pharmaceutical activity. Although many steps in the drug discovery process have been continuously modified during recent years, a common dilemma is still unresolved, i.e. the supply crisis for hits discovered in rare wild plants due to their inaccessibility or lack of reproducibility. New technology, combining tissue culture, functional genomics and metabolomics, shows promise to overcome these problems and even to supply a greater chemical diversity of compounds.

scholarly journals High-Throughput Screening Platform for Natural Product–Based Drug Discovery Against 3 Neglected Tropical Diseases

2014 ◽  
Vol 20 (1) ◽  
pp. 82-91 ◽  
Author(s):  
F. Annang ◽  
G. Pérez-Moreno ◽  
R. García-Hernández ◽  
C. Cordon-Obras ◽  
J. Martín ◽  
...  
Keyword(s):  
Natural Products ◽  
Drug Discovery ◽  
Natural Product ◽  
High Throughput ◽  
High Throughput Screening ◽  
Neglected Tropical Diseases ◽  
Chemical Diversity ◽  
Tropical Diseases ◽  
Isolation And Characterization ◽  
Microbial Extracts

African trypanosomiasis, leishmaniasis, and Chagas disease are 3 neglected tropical diseases for which current therapeutic interventions are inadequate or toxic. There is an urgent need to find new lead compounds against these diseases. Most drug discovery strategies rely on high-throughput screening (HTS) of synthetic chemical libraries using phenotypic and target-based approaches. Combinatorial chemistry libraries contain hundreds of thousands of compounds; however, they lack the structural diversity required to find entirely novel chemotypes. Natural products, in contrast, are a highly underexplored pool of unique chemical diversity that can serve as excellent templates for the synthesis of novel, biologically active molecules. We report here a validated HTS platform for the screening of microbial extracts against the 3 diseases. We have used this platform in a pilot project to screen a subset (5976) of microbial extracts from the MEDINA Natural Products library. Tandem liquid chromatography–mass spectrometry showed that 48 extracts contain potentially new compounds that are currently undergoing de-replication for future isolation and characterization. Known active components included actinomycin D, bafilomycin B1, chromomycin A3, echinomycin, hygrolidin, and nonactins, among others. The report here is, to our knowledge, the first HTS of microbial natural product extracts against the above-mentioned kinetoplastid parasites.

LightBBB: computational prediction model of blood–brain-barrier penetration based on LightGBM

2020 ◽  
Author(s):  
Bilal Shaker ◽  
Myeong-Sang Yu ◽  
Jin Sook Song ◽  
Sunjoo Ahn ◽  
Jae Yong Ryu ◽  
...  
Keyword(s):  
Drug Discovery ◽  
Prediction Model ◽  
Blood Brain Barrier ◽  
Prediction Models ◽  
Chemical Diversity ◽  
Brain Barrier ◽  
Permeability Prediction ◽  
Light Gradient ◽  
Blood Brain ◽  
Bbb Permeability

Abstract Motivation Identification of blood–brain barrier (BBB) permeability of a compound is a major challenge in neurotherapeutic drug discovery. Conventional approaches for BBB permeability measurement are expensive, time-consuming and labor-intensive. BBB permeability is associated with diverse chemical properties of compounds. However, BBB permeability prediction models have been developed using small datasets and limited features, which are usually not practical due to their low coverage of chemical diversity of compounds. Aim of this study is to develop a BBB permeability prediction model using a large dataset for practical applications. This model can be used for facilitated compound screening in the early stage of brain drug discovery. Results A dataset of 7162 compounds with BBB permeability (5453 BBB+ and 1709 BBB-) was compiled from the literature, where BBB+ and BBB- denote BBB-permeable and non-permeable compounds, respectively. We trained a machine learning model based on Light Gradient Boosting Machine (LightGBM) algorithm and achieved an overall accuracy of 89%, an area under the curve (AUC) of 0.93, specificity of 0.77 and sensitivity of 0.93, when 10-fold cross-validation was performed. The model was further evaluated using 74 central nerve system compounds (39 BBB+ and 35 BBB-) obtained from the literature and showed an accuracy of 90%, sensitivity of 0.85 and specificity of 0.94. Our model outperforms over existing BBB permeability prediction models. Availabilityand implementation The prediction server is available at http://ssbio.cau.ac.kr/software/bbb.

Software for chemical diversity in the context of accelerated drug discovery

1998 ◽  
Vol 23 (8) ◽  
pp. 885 ◽  
Author(s):  
R.S. Pearlman ◽  
K.M. Smith
Keyword(s):  
Drug Discovery ◽  
Chemical Diversity

Creating chemical diversity space by scaffold decoration of dihydropyrimidines

2005 ◽  
Vol 77 (1) ◽  
pp. 155-161 ◽  
Author(s):  
Doris Dallinger ◽  
C. Oliver Kappe
Keyword(s):  
Drug Discovery ◽  
Driving Force ◽  
New Technologies ◽  
Materials Science ◽  
Building Blocks ◽  
Chemical Diversity ◽  
Combinatorial Synthesis ◽  
Biologically Active ◽  
Compound Libraries

The demand for diverse compound libraries for screening in drug discovery and materials science is the driving force behind the development of new technologies for rapid parallel and combinatorial synthesis. The focus of this article will be on the scaffold decoration of biologically active dihydropyrimidines (DHPMs) of the Biginelli type, exploring the diversity on all six positions around the scaffold. This opens up the generation of a very large number of analogs given the commercial availability of the building blocks that are used in the functionalization process.

scholarly journals Building Natural Product Libraries Using Quantitative Clade-Based and Chemical Clustering Strategies

mSystems ◽  
2021 ◽  
Vol 6 (5) ◽  
Author(s):  
Victoria M. Anderson ◽  
Karen L. Wendt ◽  
Fares Z. Najar ◽  
Laura-Isobel McCall ◽  
Robert H. Cichewicz
Keyword(s):  
Drug Discovery ◽  
Natural Product ◽  
Chemical Diversity

Natural product drug discovery efforts rely on libraries of organisms to provide access to diverse pools of compounds. Actionable strategies to rationally maximize chemical diversity, rather than relying on serendipity, can add value to such efforts.

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