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1.
J Photochem Photobiol B ; 231: 112447, 2022 Jun.
Article in English | MEDLINE | ID: covidwho-1796437

ABSTRACT

Cuspareine as an antiviral alkaloid can be used in the treatment of COVID-19. In this study, we introduced the ionic liquids (ILs) concluded cuspareinium as a cation with CH3COO-, CF3COO-, and PF6 as anions. The optimized geometry, thermodynamic parameters, and reactivity descriptors were calculated with density functional theory (DFT) approach and time-dependent density functional theory (TD-DFT) using B3LYP/6-311G. In addition, the UV and IR spectra of the introduced ILs were investigated. Based on DFT calculation, the designed IL CH3COO- can be to the most suitable anions due to most solubility in the water. DFT studies displayed that all the introduced ILs have more polarity than pristine cuspareine and CH3COO--cuspareine is the most polarity due to high dipole moment. Also, the thermo- chemical data of the designed ionic liquids revealed that PF6-cuspareine is distinguished to be stable. A molecular docking study of the designed ILs with 6 LU7 protease was performed to display interactions and binding energy. Results of molecular docking displayed that CH3COO- ion liquid has the highest binding energy (- 7.20 kcal/mol) and Ala7, and Lys 5 residues are involved in an interaction. DFT and molecular docking studies of cuspareine as alkaloid based on ionic liquids can be helpful to for more pharmaceutical and biological researches of cuspareine as an antiviral agent against COVID-19.


Subject(s)
Alkaloids , COVID-19 , Ionic Liquids , Alkaloids/pharmacology , Anions/chemistry , Antiviral Agents/pharmacology , COVID-19/drug therapy , Humans , Ionic Liquids/chemistry , Molecular Docking Simulation , Quinolines
2.
Molecules ; 26(16)2021 Aug 07.
Article in English | MEDLINE | ID: covidwho-1399345

ABSTRACT

Ionic liquids have unique chemical properties that have fascinated scientists in many fields. The effects of adding ionic liquids to biocatalysts are many and varied. The uses of ionic liquids in biocatalysis include improved separations and phase behaviour, reduction in toxicity, and stabilization of protein structures. As the ionic liquid state of the art has progressed, concepts of what can be achieved in biocatalysis using ionic liquids have evolved and more beneficial effects have been discovered. In this review ionic liquids for whole-cell and isolated enzyme biocatalysis will be discussed with an emphasis on the latest developments, and a look to the future.


Subject(s)
Biocatalysis , Cells/metabolism , Enzymes/isolation & purification , Ionic Liquids/chemistry , Solubility
3.
Mol Pharm ; 18(8): 3108-3115, 2021 08 02.
Article in English | MEDLINE | ID: covidwho-1305357

ABSTRACT

Coronavirus disease 2019 (COVID-19) has spread across the world, and no specific antiviral drugs have yet been approved to combat this disease. Favipiravir (FAV) is an antiviral drug that is currently in clinical trials for use against COVID-19. However, the delivery of FAV is challenging because of its limited solubility, and its formulation is difficult with common organic solvents and water. To address these issues, four FAV ionic liquids (FAV-ILs) were synthesized as potent antiviral prodrugs and were fully characterized by nuclear magnetic resonance (NMR) spectroscopy, Fourier-transform infrared (FT-IR) spectrometry, powder X-ray diffraction (PXRD), thermogravimetric analysis (TGA), derivative thermogravimetry (DTG), and differential scanning calorimetry (DSC). The aqueous solubility and in vivo pharmacokinetic properties of the FAV-ILs were also evaluated. The FAV-ILs exhibited improved aqueous solubility by 78 to 125 orders of magnitude when compared with that of free FAV. Upon oral dosing in mice, the absolute bioavailability of the ß-alanine ethyl ester FAV formulation was increased 1.9-fold compared with that of the control FAV formulation. The peak blood concentration, elimination half-life, and mean absorption time of FAV were also increased by 1.5-, 2.0-, and 1.5-fold, respectively, compared with the control. Furthermore, the FAV in the FAV-ILs exhibited significantly different biodistribution compared with the control FAV formulation. Interestingly, drug accumulation in the lungs and liver was improved 1.5-fold and 1.3-fold, respectively, compared with the control FAV formulation. These results indicate that the use of ILs exhibits potential as a simple, scalable strategy to improve the solubility and oral absorption of hydrophobic drugs, such as FAV.


Subject(s)
Amides/administration & dosage , Antiviral Agents/administration & dosage , Ionic Liquids/chemistry , Pyrazines/administration & dosage , Administration, Oral , Amides/chemical synthesis , Amides/chemistry , Amides/pharmacokinetics , Animals , COVID-19/drug therapy , Female , Mice , Mice, Inbred BALB C , Pyrazines/chemical synthesis , Pyrazines/chemistry , Pyrazines/pharmacokinetics , Solubility , Tissue Distribution
4.
Int J Mol Sci ; 22(13)2021 Jun 24.
Article in English | MEDLINE | ID: covidwho-1304661

ABSTRACT

Quaternary ammonium compounds (QACs) belong to a well-known class of cationic biocides with a broad spectrum of antimicrobial activity. They are used as essential components in surfactants, personal hygiene products, cosmetics, softeners, dyes, biological dyes, antiseptics, and disinfectants. Simple but varied in their structure, QACs are divided into several subclasses: Mono-, bis-, multi-, and poly-derivatives. Since the beginning of the 20th century, a significant amount of work has been dedicated to the advancement of this class of biocides. Thus, more than 700 articles on QACs were published only in 2020, according to the modern literature. The structural variability and diverse biological activity of ionic liquids (ILs) make them highly prospective for developing new types of biocides. QACs and ILs bear a common key element in the molecular structure-quaternary positively charged nitrogen atoms within a cyclic or acyclic structural framework. The state-of-the-art research level and paramount demand in modern society recall the rapid development of a new generation of tunable antimicrobials. This review focuses on the main QACs exhibiting antimicrobial and antifungal properties, commercial products based on QACs, and the latest discoveries in QACs and ILs connected with biocide development.


Subject(s)
Disinfectants/chemistry , Disinfectants/pharmacology , Ionic Liquids/chemistry , Quaternary Ammonium Compounds/chemistry , Anti-Infective Agents/chemistry , Anti-Infective Agents/pharmacology , Microbial Sensitivity Tests , Molecular Structure , Structure-Activity Relationship
5.
Int J Mol Sci ; 21(17)2020 Aug 20.
Article in English | MEDLINE | ID: covidwho-725538

ABSTRACT

At the moment, there are no U.S. Food and Drug Administration (U.S. FDA)-approved drugs for the treatment of COVID-19, although several antiviral drugs are available for repurposing. Many of these drugs suffer from polymorphic transformations with changes in the drug's safety and efficacy; many are poorly soluble, poorly bioavailable drugs. Current tools to reformulate antiviral APIs into safer and more bioavailable forms include pharmaceutical salts and cocrystals, even though it is difficult to classify solid forms into these regulatory-wise mutually exclusive categories. Pure liquid salt forms of APIs, ionic liquids that incorporate APIs into their structures (API-ILs) present all the advantages that salt forms provide from a pharmaceutical standpoint, without being subject to solid-state matter problems. In this perspective article, the myths and the most voiced concerns holding back implementation of API-ILs are examined, and two case studies of API-ILs antivirals (the amphoteric acyclovir and GSK2838232) are presented in detail, with a focus on drug property improvement. We advocate that the industry should consider the advantages of API-ILs which could be the genesis of disruptive innovation and believe that in order for the industry to grow and develop, the industry should be comfortable with a certain element of risk because progress often only comes from trying something different.


Subject(s)
Acyclovir/chemistry , Antiviral Agents/chemistry , Betacoronavirus/drug effects , Butyrates/chemistry , Chrysenes/chemistry , Coronavirus Infections/drug therapy , Pneumonia, Viral/drug therapy , Acyclovir/pharmacology , Antiviral Agents/pharmacology , Biological Availability , Butyrates/pharmacology , COVID-19 , Chemistry, Pharmaceutical/methods , Chrysenes/pharmacology , Drug Repositioning/methods , Humans , Ionic Liquids/chemistry , Pandemics , Pentacyclic Triterpenes , SARS-CoV-2 , Solubility
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