Synthesis, molecular docking and biological evaluation of some novel tetrazolo[1,5-a]quinoline incorporated pyrazoline and isoxazoline derivatives

Nikam, Mukesh D.; Mahajan, Pravin S.; Damale, Manoj G.; Sangshetti, Jaiprakash N.; Dabhade, Sanjay K.; Shinde, D. W.; Gill, Charansingh H.

doi:10.1007/s00044-015-1385-x

Cited by 21 publications

(8 citation statements)

References 34 publications

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“…A binding interaction between a small molecule ligand and an enzyme protein may result in activation or inhibition of the protein. If the protein is a receptor, ligand binding may result in agonistic or antagonistic effect 22,24,[33][34][35][36] . Predicting the mode of protein-ligand interaction can assume the active site of the protein or receptor molecule, and further help in protein annotation.…”

Section: Applications Of Dockingmentioning

confidence: 99%

Virtual Screening, Molecular Docking and QSAR Studies in Drug Discovery and Development Programme

Rudrapal

Chetia

2020

J. Drug Delivery Ther.

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Structure-based drug design (SBDD) and ligand-based drug design (LBDD) are the two basic approaches of computer-aided drug design (CADD) used in modern drug discovery and development programme. Virtual screening (or in silico screening) has been used in drug discovery program as a complementary tool to high throughput screening (HTS) to identify bioactive compounds. It is a preliminary tool of CADD that has gained considerable interest in the pharmaceutical research as a productive and cost-effective technology in search for novel molecules of medicinal interest. Docking is also used for virtual screening of new ligands on the basis of biological structures for identification of hits and generation of leads or optimization (potency/ property) of leads in drug discovery program. Hence, docking is approach of SBDD which plays an important role in rational designing of new drug molecules. Quantitative structure-activity relationship (QSAR) is an important chemometric tool in computational drug design. It is a common practice of LBDD. The study of QSAR gives information related to structural features and/or physicochemical properties of structurally similar molecules to their biological activity. In this paper, a comprehensive review on several computational tools of SBDD and LBDD such as virtual screening, molecular docking and QSAR methods of and their applications in the drug discovery and development programme have been summarized. Keywords: Virtual screening, Molecular docking, QSAR, Drug discovery, Lead molecule

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Section: Applications Of Dockingmentioning

confidence: 99%

Virtual Screening, Molecular Docking and QSAR Studies in Drug Discovery and Development Programme

Rudrapal

Chetia

2020

J. Drug Delivery Ther.

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“…It should also be emphasized that in both works the reaction time was reduced from hours (more than 4 h) to minutes (less than 30 min) and the yields are significantly higher (54% to 72% without ultrasound irradiation and 73% to 93% with ultrasound irradiation). 75,76 Our last selection is a very recent work 77 where chalcone-type compounds were used (Scheme 11). The interest in point out this work herein is due to the fact that the authors used KOH to catalyze their reactions and again the isoxazoline derivatives were obtained as well as the pyrazolines, in very good yields, which confirms that a strong base helps the cyclization.…”

Section: ■ Biocatalysis In Chalcone Transformationmentioning

confidence: 99%

“…Our last selection is a very recent work where chalcone-type compounds were used (Scheme ). The interest in point out this work herein is due to the fact that the authors used KOH to catalyze their reactions and again the isoxazoline derivatives were obtained as well as the pyrazolines, in very good yields, which confirms that a strong base helps the cyclization.…”

Section: Chalcone Transformation Using Green Sources Of Energymentioning

confidence: 99%

Chalcone: A Valuable Scaffold Upgrading by Green Methods

Rosa

Seca

Barreto

et al. 2017

ACS Sustainable Chem. Eng.

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Chalcones are naturally occurring α,β-unsaturated carbonyl compounds owning a wide range of pharmaceutical and industrial applications. They are also key precursors in the biosynthesis of other flavonoids and in the synthesis of many biologically valuable heterocyclic compounds (e.g., benzothiazepines, pyrazolines and flavones). These facts stimulate vast interest in their synthesis and transformation among organic and medicinal chemists. Because of the increasing attention to environmental pollution in our society, the application of eco-friendly synthetic methods is starting to be chemists’ first choice. This review unveils the green methods employed in the transformation of chalcones focusing on biocatalysis, though the use of other so-called green strategies will be mentioned as well. The versatility, efficiency and reactional conditions as well as the advantages and disadvantages of these approaches will be disclosed. Interesting results such as the fact that biocatalysis with microorganisms leads to flavones, whereas with enzymes leads to dihydrochalcones or that microwave and ultrasound irradiation minimize environmental effects, will be discussed. The applied research will unveil the knowledge gaps and eventually guide future researchers.

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“…Isoxazoline [1][2][3][4][5][6] and isoxazolidine [7][8][9][10][11] compounds represent an important class of five-membered heterocycles with contiguous nitrogen and oxygen atoms which have attracted significant attention, mainly due to their broad range of biological activities and potential application in the pharmaceutical industry. They are considered as privileged scaffolds in drug design and synthesis.…”

Section: Introductionmentioning

confidence: 99%

Synthesis of novel isoxazoline and isoxazolidine derivatives: carboxylic acids and delta bicyclic lactones via the nucleophilic addition of bis(trimethylsilyl)ketene acetals to isoxazoles

Rosales-Amezcua¹,

Ballinas-Indilí²,

López‐Reyes³

et al. 2021

Arkivoc

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Bis(trimethylsilyl)ketene acetals readily react with activated N-triflyl isoxazoles to selectively afford novel isoxazoline or isoxazolidine derivatives. The regioselectivity of the reaction strongly depends on the substrate substituents. When the isoxazole is substituted at the 5-position by a methyl or phenyl group, the lactonization product, i.e., the isoxazolidine derivative, is formed as a result of double nucleophilic addition of the ketene acetal. When the isoxazole is not substituted, the main product is the corresponding carboxylic acid, i.e., the isoxazoline derivative.

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Synthesis, molecular docking and biological evaluation of some novel tetrazolo[1,5-a]quinoline incorporated pyrazoline and isoxazoline derivatives

Cited by 21 publications

References 34 publications

Virtual Screening, Molecular Docking and QSAR Studies in Drug Discovery and Development Programme

Virtual Screening, Molecular Docking and QSAR Studies in Drug Discovery and Development Programme

Chalcone: A Valuable Scaffold Upgrading by Green Methods

Synthesis of novel isoxazoline and isoxazolidine derivatives: carboxylic acids and delta bicyclic lactones via the nucleophilic addition of bis(trimethylsilyl)ketene acetals to isoxazoles

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