Branched peptides as bioactive molecules for drug design

2018 ◽  
Vol 110 (5) ◽  
pp. e24089 ◽  
Author(s):  
Jlenia Brunetti ◽  
Chiara Falciani ◽  
Luisa Bracci ◽  
Alessandro Pini
Keyword(s):  
Drug Design ◽  
Bioactive Molecules ◽  
Branched Peptides

Unique Functional Materials Derived from β-Amino Acid Oligomers

2017 ◽  
Vol 70 (2) ◽  
pp. 126 ◽  
Author(s):  
Mark P. Del Borgo ◽  
Ketav Kulkarni ◽  
Marie-Isabel Aguilar
Keyword(s):  
Amino Acid ◽  
Drug Design ◽  
Self Assembly ◽  
Functional Materials ◽  
Bioactive Molecules ◽  
Peptide Drug ◽  
New Materials ◽  
Amino Acid Oligomers

The unique structures formed by β-amino acid oligomers, or β-peptide foldamers, have been studied for almost two decades, which has led to the discovery of several distinctive structures and bioactive molecules. Recently, this area of research has expanded from conventional peptide drug design to the formation of assemblies and nanomaterials by peptide self-assembly. The unique structures formed by β-peptides give rise to a set of new materials with altered properties that differ from conventional peptide-based materials; such new materials may be useful in several bio- and nanomaterial applications.

Quinoline: an attractive scaffold in drug design

2021 ◽  
Vol 21 ◽  
Author(s):  
Lucas F. E. Moor ◽  
Thatyana R. A. Vasconcelos ◽  
Raisa da R. Reis ◽  
Ligia S. S. Pinto ◽  
Thamires M. da Costa
Keyword(s):  
Side Effects ◽  
Drug Design ◽  
Heterocyclic Compounds ◽  
Rational Design ◽  
Medicinal Chemistry ◽  
Biological Activities ◽  
Bioactive Molecules ◽  
Pharmacological Properties ◽  
Important Group ◽  
Wide Range

: Quinoline and its derivatives comprise an important group of heterocyclic compounds that exhibits a wide range of pharmacological properties such as antibacterial, antiviral, anticancer, antiparasitic, anti-Alzheimer and anticholesterol. In fact, the quinoline nucleus is found in the structure of many drugs and in rational design in medicinal chemistry for the discovery of novel bioactive molecules. Persistent efforts have been made over the years to develop novel congeners with superior biological activities and minimal potential for undesirable side effects. This review highlights some discoveries on the development of quinoline-based compounds in recent years (2013-2019) focusing on their biological activities, including anticancer, antitubercular, antimalarial, anti-ZIKV, anti-DENV, anti-Leishmania and anti-Alzheimer’s disease.

scholarly journals Rational Drug Design of Antineoplastic Agents Using 3D-QSAR, Cheminformatic, and Virtual Screening Approaches

2019 ◽  
Vol 26 (21) ◽  
pp. 3874-3889 ◽  
Author(s):  
Jelica Vucicevic ◽  
Katarina Nikolic ◽  
John B.O. Mitchell
Keyword(s):  
Virtual Screening ◽  
Drug Design ◽  
Antineoplastic Agents ◽  
Drug Targets ◽  
3D Qsar ◽  
Pharmacophore Modeling ◽  
Rational Drug Design ◽  
Bioactive Molecules ◽  
Computational Approaches ◽  
Rational Drug

Background: Computer-Aided Drug Design has strongly accelerated the development of novel antineoplastic agents by helping in the hit identification, optimization, and evaluation. Results: Computational approaches such as cheminformatic search, virtual screening, pharmacophore modeling, molecular docking and dynamics have been developed and applied to explain the activity of bioactive molecules, design novel agents, increase the success rate of drug research, and decrease the total costs of drug discovery. Similarity, searches and virtual screening are used to identify molecules with an increased probability to interact with drug targets of interest, while the other computational approaches are applied for the design and evaluation of molecules with enhanced activity and improved safety profile. Conclusion: In this review are described the main in silico techniques used in rational drug design of antineoplastic agents and presented optimal combinations of computational methods for design of more efficient antineoplastic drugs.

VSPrep: A KNIME Workflow for the Preparation of Molecular Databases for Virtual Screening

2020 ◽  
Vol 27 (38) ◽  
pp. 6480-6494 ◽  
Author(s):  
José-Manuel Gally ◽  
Stéphane Bourg ◽  
Jade Fogha ◽  
Quoc-Tuan Do ◽  
Samia Aci-Sèche ◽  
...  
Keyword(s):  
Virtual Screening ◽  
Drug Design ◽  
In Silico ◽  
Three Dimensional ◽  
Bioactive Molecules ◽  
Screening Tools ◽  
Computational Time ◽  
In Silico Drug Design ◽  
Molecular Databases ◽  
Design Projects

Drug discovery is a challenging and expensive field. Hence, novel in silico tools have been developed in early discovery stage to identify and prioritize novel molecules with suitable physicochemical properties. In many in silico drug design projects, molecular databases are screened by virtual screening tools to search for potential bioactive molecules. The preparation of the molecules is therefore a key step in the success of well-established techniques such as docking, similarity or pharmacophore searching. We review here the lists of several toolkits used in different steps during the cleaning of molecular databases, integrated within a KNIME workflow. During the first step of the automatic workflow, salts are removed, and mixtures are split to get one compound per entry. Then compounds with unwanted features are filtered. Duplicated entries are then deleted while considering stereochemistry. As a compromise between exhaustiveness and computational time, most distributed tautomers at physiological pH are computed. Additionally, various flags are applied to molecules by using either classical molecular descriptors, similarity search to known libraries or substructure search rules. Moreover, stereoisomers are enumerated depending on the unassigned chiral centers. Then, three-dimensional coordinates, and optionally conformers, are generated. This workflow has been already applied to several drug design projects and can be used for molecular database preparation upon request.

Technological Profile of Lipases in the Pharmaceutical Industry

2020 ◽  
Vol 17 (6) ◽  
pp. 701-716
Author(s):  
Gabrielle Barbosa Pinto ◽  
Flávia Maria Lins Mendes ◽  
Adelaide Maria de Souza Antunes
Keyword(s):  
Pharmaceutical Industry ◽  
Drug Design ◽  
Bioactive Molecules ◽  
Industrial Processes ◽  
Technological Application ◽  
Research Development ◽  
Alternative Technologies ◽  
Considerable Research ◽  
Commercial Scale

In recent decades, enzymes have been the target of considerable research, development, and innovation. This paper presents an up-to-date overview of the technological application of lipases in the pharmaceutical industry. Lipases have been used in a variety of ways in the pharmaceutical industry, both for obtaining bioactive molecules to overcome limitations in the formulation of medicines and in drug design. This is possible from alternative technologies, such as immobilization and the use of non-aqueous solvents that allow the use of lipases in commercial-scale processes. In addition, other technologies have provided the emergence of differentiated and more specific lipases in order to meet the perspectives of industrial processes. The research indicates that the following years should be promising for the application of lipase in the industrial biocatalysis and in drug design.

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