Small Molecules Stabilized in Inorganic Frameworks: NbI5 Monomers in the Novel Layered Compound Nb7S2I19

1994 ◽  
Vol 33 (3) ◽  
pp. 334-336 ◽  
Author(s):  
Gordon J. Miller ◽  
Jianhua Lin
Keyword(s):  
Small Molecules ◽  
Layered Compound ◽  
The Novel

Synthesis and structure determination of the novel aluminophosphate TL-1: A new layered compound with corner-sharing AlX6 chains

2016 ◽  
Vol 242 ◽  
pp. 38-46 ◽  
Author(s):  
Linda Pastero ◽  
Rossella Arletti ◽  
Fernando Cámara ◽  
Lara Gigli ◽  
Monica Cagnoni
Keyword(s):  
Structure Determination ◽  
Layered Compound ◽  
The Novel

scholarly journals Emerging Therapeutic Modalities against COVID-19

2020 ◽  
Vol 13 (8) ◽  
pp. 188 ◽  
Author(s):  
Shipra Malik ◽  
Anisha Gupta ◽  
Xiaobo Zhong ◽  
Theodore P. Rasmussen ◽  
Jose E. Manautou ◽  
...  
Keyword(s):  
Clinical Trials ◽  
Small Molecules ◽  
Therapeutic Interventions ◽  
Pharmaceutical Companies ◽  
The Novel ◽  
Comprehensive Overview ◽  
Therapeutic Modalities ◽  
Academic Researchers ◽  
Approved Drugs ◽  
Fda Approved Drugs

The novel SARS-CoV-2 virus has quickly spread worldwide, bringing the whole world as well as the economy to a standstill. As the world is struggling to minimize the transmission of this devastating disease, several strategies are being actively deployed to develop therapeutic interventions. Pharmaceutical companies and academic researchers are relentlessly working to investigate experimental, repurposed or FDA-approved drugs on a compassionate basis and novel biologics for SARS-CoV-2 prophylaxis and treatment. Presently, a tremendous surge of COVID-19 clinical trials are advancing through different stages. Among currently registered clinical efforts, ~86% are centered on testing small molecules or antibodies either alone or in combination with immunomodulators. The rest ~14% of clinical efforts are aimed at evaluating vaccines and convalescent plasma-based therapies to mitigate the disease's symptoms. This review provides a comprehensive overview of current therapeutic modalities being evaluated against SARS-CoV-2 virus in clinical trials.

scholarly journals Repurposing Therapeutics for COVID-19: Supercomputer-Based Docking to the SARS-CoV-2 Viral Spike Protein and Viral Spike Protein-Human ACE2 Interface

2020 ◽  
Author(s):  
Micholas Smith ◽  
Jeremy C. Smith
Keyword(s):  
Small Molecules ◽  
High Throughput Screening ◽  
Protein S ◽  
Host Cells ◽  
Spike Protein ◽  
The Novel ◽  
S Protein ◽  
Host Virus Interactions ◽  
Virus Interactions ◽  
Ranked List

The novel Wuhan coronavirus (SARS-CoV-2) has been sequenced, and the virus shares substantial similarity with SARS-CoV. Here, using a computational model of the spike protein (S-protein) of SARS-CoV-2 interacting with the human ACE2 receptor, we make use of the world's most powerful supercomputer, SUMMIT, to enact an ensemble docking virtual high-throughput screening campaign and identify small-molecules which bind to either the isolated Viral S-protein at its host receptor region or to the S protein-human ACE2 interface. We hypothesize the identified small-molecules may be repurposed to limit viral recognition of host cells and/or disrupt host-virus interactions. A ranked list of compounds is given that can be tested experimentally.<br>

scholarly journals Repurposing Therapeutics for COVID-19: Supercomputer-Based Docking to the SARS-CoV-2 Viral Spike Protein and Viral Spike Protein-Human ACE2 Interface

2020 ◽  
Author(s):  
Micholas Smith ◽  
Jeremy C. Smith
Keyword(s):  
Small Molecules ◽  
High Throughput Screening ◽  
Protein S ◽  
Host Cells ◽  
Spike Protein ◽  
The Novel ◽  
S Protein ◽  
Host Virus Interactions ◽  
Virus Interactions ◽  
Ranked List

The novel Wuhan coronavirus (SARS-CoV-2) has been sequenced, and the virus shares substantial similarity with SARS-CoV. Here, using a computational model of the spike protein (S-protein) of SARS-CoV-2 interacting with the human ACE2 receptor, we make use of the world's most powerful supercomputer, SUMMIT, to enact an ensemble docking virtual high-throughput screening campaign and identify small-molecules which bind to either the isolated Viral S-protein at its host receptor region or to the S protein-human ACE2 interface. We hypothesize the identified small-molecules may be repurposed to limit viral recognition of host cells and/or disrupt host-virus interactions. A ranked list of compounds is given that can be tested experimentally.<br>

scholarly journals Treatment of Inflammatory Bowel Disease: A Comprehensive Review

2021 ◽  
Vol 8 ◽  
Author(s):  
Zhaobei Cai ◽  
Shu Wang ◽  
Jiannan Li
Keyword(s):  
Inflammatory Bowel Disease ◽  
Small Molecules ◽  
Bowel Disease ◽  
Paradigm Shift ◽  
Clinical Decision ◽  
Mucosal Healing ◽  
The Novel ◽  
Novel Drugs ◽  
Disease Condition ◽  
Inflammatory Bowel

Inflammatory bowel disease (IBD), as a global disease, has attracted much research interest. Constant research has led to a better understanding of the disease condition and further promoted its management. We here reviewed the conventional and the novel drugs and therapies, as well as the potential ones, which have shown promise in preclinical studies and are likely to be effective future therapies. The conventional treatments aim at controlling symptoms through pharmacotherapy, including aminosalicylates, corticosteroids, immunomodulators, and biologics, with other general measures and/or surgical resection if necessary. However, a considerable fraction of patients do not respond to available treatments or lose response, which calls for new therapeutic strategies. Diverse therapeutic options are emerging, involving small molecules, apheresis therapy, improved intestinal microecology, cell therapy, and exosome therapy. In addition, patient education partly upgrades the efficacy of IBD treatment. Recent advances in the management of IBD have led to a paradigm shift in the treatment goals, from targeting symptom-free daily life to shooting for mucosal healing. In this review, the latest progress in IBD treatment is summarized to understand the advantages, pitfalls, and research prospects of different drugs and therapies and to provide a basis for the clinical decision and further research of IBD.

Methods of Synthesis of Remdesivir, Favipiravir, Hydroxychloroquine, and Chloroquine: Four Small Molecules Repurposed for Clinical Trials during the Covid-19 Pandemic

Synthesis ◽  
2020 ◽  
Vol 52 (24) ◽  
pp. 3735-3750 ◽  
Author(s):  
Nader Al Bujuq
Keyword(s):  
Small Molecules ◽  
New Drugs ◽  
Reference Source ◽  
The Novel ◽  
Efficacy And Safety ◽  
Health Measures ◽  
Drug Molecules ◽  
Agency Support ◽  
Methods Of Synthesis ◽  
Novel Coronavirus

AbstractThe novel coronavirus (COVID-19) disease has rapidly evolved into a sweeping pandemic despite public health measures. Screening and development of new vaccines and antivirals are expensive and time consuming. However, the repositioning of available drugs is an essential and universal strategy in the development of new drugs and therefore should receive priority attention as well as international government and agency support. Significant drugs such as chloroquine, hydroxychloroquine, favipiravir and remdesivir, are currently undergoing clinical studies to test their efficacy and safety. Some promising results have been achieved thus far in the treatment of COVID-19. In this article we summarize and discuss the most common synthetic strategies to apply in the preparation of these drug molecules. It is hoped that this compendium will provide an accessible useful guide and reference source for scientists, researchers and academia in their battle against COVD-19.1 Introduction2 Synthesis of Chloroquine (CQ) and Hydroxychloroquine (HCQ)2.1 Synthesis of 4,7-Dichloroquinoline 1 2.2 Synthesis of 2-Amino-5-(diethylamino)pentane (Novoldiamine) 2 2.3 Synthesis of 5-(N-Ethyl-N-2-hydroxyethylamino)-2-pentylamine 4 2.4 Developed Methods for Synthesis of Chloroquine and Hydroxychloroquine2.5 Synthesis of (R)-Chloroquine, (S)-Chloroquine, (R)-Hydroxychloroquine and (S)-Hydroxychloroquine3 Synthesis of Favipiravir (Avigan)4 Synthesis of Remdesivir5 Conclusion

High performance asymmetrical push–pull small molecules end-capped with cyanophenyl for solution-processed solar cells

2014 ◽  
Vol 50 (71) ◽  
pp. 10251-10254 ◽  
Author(s):  
Hang Gao ◽  
Yanqin Li ◽  
Lihui Wang ◽  
Changyan Ji ◽  
Yue Wang ◽  
...  
Keyword(s):  
Solar Cells ◽  
Small Molecules ◽  
Small Molecule ◽  
High Performance ◽  
The Novel ◽  
Solution Processed

The novel asymmetrical push–pull small molecule TPATDPPCN end-capped with cyanophenyl exhibits an impressive PCE of 5.94%.

scholarly journals Prediction of small molecule inhibitors targeting the novel coronavirus (SARS-CoV-2) RNA-dependent RNA polymerase

2020 ◽  
Author(s):  
Mohammed Ahmed ◽  
Abhisek Dwivedy ◽  
Richard Mariadasse ◽  
Satish Tiwari ◽  
Jeyaraman Jeyakanthan ◽  
...  
Keyword(s):  
Rna Polymerase ◽  
Small Molecules ◽  
Small Molecule ◽  
Small Molecule Inhibitors ◽  
Viral Proteins ◽  
The Novel ◽  
Rna Dependent Rna Polymerase ◽  
Computational Tools ◽  
Gtp Binding ◽  
Novel Coronavirus

The current COVID-19 outbreak calls for a multi-disciplinary approach towards the design and development of novel anti-COVID therapeutics including vaccines and small molecule inhibitors targeting the viral proteins of causative agent, SARS-CoV-2. Using a combination of bioinformatics and computational tools, we have modelled the 3-D structure of the RNA-dependent RNA-polymerase (RdRp) of SARS-CoV-2 and predicted its probable GTP-binding site. This site was computationally targeted using small molecules inhibitors reported in a previous study on the RdRp of the Hepatitis C virus. Further optimizations have suggested a lead molecule that may prove fruitful in development of inhibitors against RdRp of SARS-CoV-2.

scholarly journals De novo design of new chemical entities for SARS-CoV-2 using artificial intelligence

2021 ◽  
Author(s):  
Navneet Bung ◽  
Sowmya R Krishnan ◽  
Gopalakrishnan Bulusu ◽  
Arijit Roy
Keyword(s):  
Small Molecules ◽  
Predictive Models ◽  
Deep Neural Network ◽  
De Novo ◽  
Chemical Space ◽  
De Novo Design ◽  
The Novel ◽  
New Chemical Entities ◽  
Novel Coronavirus ◽  
3Cl Protease

Background: The novel coronavirus SARS-CoV-2 has severely affected the health and economy of several countries. Multiple studies are in progress to design novel therapeutics against the potential target proteins in SARS-CoV-2, including 3CL protease, an essential protein for virus replication. Materials & methods: In this study we employed deep neural network-based generative and predictive models for de novo design of small molecules capable of inhibiting the 3CL protease. The generative model was optimized using transfer learning and reinforcement learning to focus around the chemical space corresponding to the protease inhibitors. Multiple physicochemical property filters and virtual screening score were used for the final screening. Conclusion: We have identified 33 potential compounds as ideal candidates for further synthesis and testing against SARS-CoV-2.

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