Integrating multicomponent flow synthesis and computational approaches for the generation of a tetrahydroquinoline compound based library

MedChemComm ◽  
2016 ◽  
Vol 7 (3) ◽  
pp. 439-446 ◽  
Author(s):  
Bruno Cerra ◽  
Serena Mostarda ◽  
Chiara Custodi ◽  
Antonio Macchiarulo ◽  
Antimo Gioiello
Keyword(s):  
Flow Chemistry ◽  
Multicomponent Flow ◽  
Computational Tools ◽  
Computational Approaches ◽  
Flow Synthesis

The combination of flow chemistry and computational tools has been successfully applied to prepare a focused library of tricyclic tetrahydroquinolines endowed with drug-like properties.

Elucidating Protein-protein Interactions Through Computational Approaches and Designing Small Molecule Inhibitors Against them for Various Diseases

2018 ◽  
Vol 18 (20) ◽  
pp. 1719-1736 ◽  
Author(s):  
Sharanya Sarkar ◽  
Khushboo Gulati ◽  
Manikyaprabhu Kairamkonda ◽  
Amit Mishra ◽  
Krishna Mohan Poluri
Keyword(s):  
Small Molecule ◽  
Protein Interactions ◽  
Small Molecule Inhibitors ◽  
Computational Techniques ◽  
Protein Protein Interactions ◽  
Computational Tools ◽  
Computational Approaches ◽  
Protein Protein Interaction ◽  
Wide Range ◽  
Therapeutic Measures

Background: To carry out wide range of cellular functionalities, proteins often associate with one or more proteins in a phenomenon known as Protein-Protein Interaction (PPI). Experimental and computational approaches were applied on PPIs in order to determine the interacting partners, and also to understand how an abnormality in such interactions can become the principle cause of a disease. Objective: This review aims to elucidate the case studies where PPIs involved in various human diseases have been proven or validated with computational techniques, and also to elucidate how small molecule inhibitors of PPIs have been designed computationally to act as effective therapeutic measures against certain diseases. Results: Computational techniques to predict PPIs are emerging rapidly in the modern day. They not only help in predicting new PPIs, but also generate outputs that substantiate the experimentally determined results. Moreover, computation has aided in the designing of novel inhibitor molecules disrupting the PPIs. Some of them are already being tested in the clinical trials. Conclusion: This review delineated the classification of computational tools that are essential to investigate PPIs. Furthermore, the review shed light on how indispensable computational tools have become in the field of medicine to analyze the interaction networks and to design novel inhibitors efficiently against dreadful diseases in a shorter time span.

scholarly journals Continuous flow synthesis of phase transition-resistant titania microparticles with tunable morphologies

RSC Advances ◽  
2020 ◽  
Vol 10 (14) ◽  
pp. 8340-8347 ◽  
Author(s):  
Zachary S. Campbell ◽  
Daniel Jackson ◽  
Jacob Lustik ◽  
Amur K. Al-Rashdi ◽  
Jeffrey A. Bennett ◽  
...  
Keyword(s):  
Phase Transition ◽  
Continuous Flow ◽  
High Surface ◽  
Flow Chemistry ◽  
Flow Focusing ◽  
Flow Synthesis ◽  
Surface Areas ◽  
Uv Led ◽  
Anatase Titania

A flow chemistry strategy for synthesis of anatase titania microparticles utilizing a flow-focusing microreactor integrated with a collimated UV LED is presented. The synthesized microparticles possess a wide variety of morphologies and high surface areas (up to 362 m2 g−1).

scholarly journals Structural, functional and docking analysis against Schistosoma mansoni dihydroorotate dehydrogenase for potential chemotherapeutic drugs

F1000Research ◽  
2019 ◽  
Vol 8 ◽  
pp. 651 ◽  
Author(s):  
Benson Otarigho
Keyword(s):  
Schistosoma Mansoni ◽  
Chemotherapeutic Drugs ◽  
Dihydroorotate Dehydrogenase ◽  
Computational Tools ◽  
Docking Analysis ◽  
Computational Approaches ◽  
Intermolecular Energy ◽  
Resistant Strains ◽  
Approved Drugs ◽  
Free Energy Of Binding

Background: Praziquantel, as the only drug for the treatment of schistosomiasis, is under serious threat due to the emergence of resistant strains of Schistosoma species. There is an urgent need to search for alternative chemotherapy to supplement or complement praziquantel. Schistosoma dihydroorotate dehydrogenase (DHODH) has been recommended as a druggable target for schistosomiasis chemotherapy. The development of novel molecular modeling approaches, alongside with computational tools and rapid sequencing of pathogen genomes, have facilitated drug discovery. Therefore, the aim of this study was to employ computational approaches to screen compounds against Schistosoma mansoni DHODH. Methods: In this study, DHODH was used to blast on the latest version of DrugBank that contained 12,110 compounds, resulting in 26 drugs that can bind. Results: In silico docking shows that 13 drugs can bind strongly with an estimated free energy of binding, total intermolecular energy and estimated inhibition constant (Ki) greater than or equal to -8.6 kcal/mol, -8.12 kcal/mol and 1.12 µM, respectively. These compounds include the approved drugs manitimus, capecitabine, brequinar analog and leflunomide. Conclusions: These results indicate that these drugs have the potential for use in the control of schistosomiasis in the future.

A Review: Computational approaches to design sgRNA of CRISPR-Cas9

2021 ◽  
Vol 16 ◽  
Author(s):  
Mohsin Ali Nasir ◽  
Samia Nawaz ◽  
Jia Huang
Keyword(s):  
In Silico ◽  
Gene Editing ◽  
Crucial Point ◽  
Computational Tools ◽  
Computational Approaches ◽  
Guide Rna ◽  
Fast Progression ◽  
Pros And Cons ◽  
Points Of View ◽  
Target Effects

: Clustered regularly interspaced short palindromic repeats along with CRISPR-associated protein mechanisms preserve the memory of previous experiences with DNA invaders, in particular spacers that are embedded in CRISPR arrays between coordinate repeats. There has been a fast progression in the comprehension of this immune system and its implementations; however, there are numerous points of view that anticipate explanations to make the field an energetic research zone. The efficiency of CRISPR-Cas depends on well considered single guide RNA. For this purpose, many bioinformatics methods and tools were created to support the design of greatly active and precise single guide RNA. In-silico single guide RNA architecture is a crucial point for effective gene editing by means of the CRISPR technique. Persistent attempts are prepared to improve in-silico single guide RNA formulation by great on-target effectiveness and decreased off-target effects. This review offers a summary of the CRISPR computational tools to help different researchers to pick a specific tool for their work according to their pros and cons, along with new thoughts to make new computational tools to overcome all existing limitations.

scholarly journals Combining Radial and Continuous Flow Synthesis to Optimize and Scale-up the Production of Medicines

2021 ◽  
Author(s):  
Mara Guidi ◽  
Soo-Yeon Moon ◽  
Lucia Anghileri ◽  
Dario Cambié ◽  
Peter Seeberger ◽  
...  
Keyword(s):  
Continuous Flow ◽  
Scale Up ◽  
Flow Chemistry ◽  
Essential Medicines ◽  
Flow Synthesis ◽  
Drug Production ◽  
On Demand ◽  
Current Drug

Current drug production in batch cannot adapt rapidly to market demands, evidenced by recent shortages in many markets globally of essential medicines. Flow chemistry is a valuable tool for on-demand...

scholarly journals Continuous Flow Synthesis of Heterocycles: A Recent Update on the Flow Synthesis of Indoles

Molecules ◽  
2020 ◽  
Vol 25 (14) ◽  
pp. 3242 ◽  
Author(s):  
Marco Colella ◽  
Leonardo Degennaro ◽  
Renzo Luisi
Keyword(s):  
Drug Discovery ◽  
Continuous Flow ◽  
Medicinal Chemistry ◽  
Flow Chemistry ◽  
Modern Synthesis ◽  
Indole Derivatives ◽  
Flow Synthesis

Indole derivatives are among the most useful and interesting heterocycles employed in drug discovery and medicinal chemistry. In addition, flow chemistry and flow technology are changing the synthetic paradigm in the field of modern synthesis. In this review, the role of flow technology in the preparation of indole derivatives is showcased. Selected examples have been described with the aim to provide readers with an overview on the tactics and technologies used for targeting indole scaffolds.

Continuous Flow Synthesis of Coumarin

2013 ◽  
Vol 781-784 ◽  
pp. 936-941 ◽  
Author(s):  
An Bang Chen ◽  
Xin Li ◽  
Yang Zhi Zhou ◽  
Ling Ling Huang ◽  
Zheng Fang ◽  
...  
Keyword(s):  
Continuous Flow ◽  
Flow Chemistry ◽  
Emerging Technology ◽  
High Conversion ◽  
Small Scale ◽  
Flow Synthesis

Flow chemistry, as a rapidly emerging technology, is exploited to provide a safe and scalable route for the pharmaceutically interesting coumarin. Here, a continuous flow approach for the generation of coumarin is reported, which relies on the two connected coil reactors design. The synthesis of coumarin has been performed successfully in high conversion on small scale and can be scaled up substantially.

A Review on Computational Approaches for Analyzing HydrogenDeuterium (H/D) Exchange of Proteins

2020 ◽  
Vol 27 ◽  
Author(s):  
Thirunavukkarasu Sivaraman
Keyword(s):  
Mass Spectrometry ◽  
Residue Level ◽  
Level Fluctuation ◽  
Native State ◽  
Huge Amount ◽  
Exchange Method ◽  
Computational Tools ◽  
Computational Approaches ◽  
Hydrogen Deuterium ◽  
Exchange Data

: Native state Hydrogen-Deuterium (H/D) exchange method has been used to study the structures and the unfolding pathways for quite a number of proteins. The H/D exchange method is generally monitored using nuclear magnetic resonance (NMR) spectroscopy and mass spectrometry (MS) techniques. NMR-assisted H/D exchange methods primarily monitor the residue level fluctuation of proteins, whereas MS-assisted H/D exchange methods analyze multifold ensemble conformations of proteins. In this connection, quite a large number of computational tools and algorithms have been developed for processing and analyzing huge amount of the H/D exchange data generated from these techniques. In this review, most of the freely available computational tools associated with the H/D exchange of proteins have been comprehensively reviewed and scopes to improve/develop novel computational approaches for analyzing the H/D exchange data of proteins have also been brought into fore.

Experimental Platforms for Validation of Computational Approaches to Simulating Cardiovascular Flows

2013 ◽  
Author(s):  
Neelakantan Saikrishnan ◽  
Jean-Pierre Rabbah ◽  
Paul Gunning ◽  
Ikay Okafor ◽  
Arvind Santhanakrishnan ◽  
...  
Keyword(s):  
Fluid Mechanics ◽  
Patient Specific ◽  
High Fidelity ◽  
Left Heart ◽  
Computational Tools ◽  
Computational Approaches ◽  
Cardiovascular Fluid Mechanics ◽  
Geometric Conditions ◽  
Flow Pressure ◽  
Institute Of Technology

This paper describes three different versions of left heart simulators that have been developed at the Cardiovascular Fluid Mechanics Laboratory at Georgia Institute of Technology, specifically designed to provide high fidelity experimental datasets necessary for rigorous validation of computational tools. These systems are capable of simulating physiological and pathological flow, pressure and geometric conditions, and can be investigated using a variety of experimental tools to measure relevant biomechanical quantities. The development of such robust simulators is a critical step in ensuring applicability of patient specific computational tools.

Flow synthesis approaches to privileged scaffolds – recent routes reviewed for green and sustainable aspects

2021 ◽  
Vol 23 (6) ◽  
pp. 2233-2292
Author(s):  
Antonella Ilenia Alfano ◽  
Margherita Brindisi ◽  
Heiko Lange
Keyword(s):  
Green Chemistry ◽  
Flow Chemistry ◽  
Diversity Oriented Synthesis ◽  
Flow Synthesis ◽  
Versatile Tool ◽  
Privileged Scaffolds

This review discusses the use of flow chemistry as versatile tool for the synthesis and derivatisation of privileged scaffolds, looking at applicability, diversity-oriented synthesis options, inherent sustainability and green chemistry aspects.

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