Design, Synthesis, Characterization of New Carbamates of 4-Nitrophenylchloroformate and Their Antimicrobial and Antioxidant Activities: an In Vitro and In Silico Approach

In present study, a novel series of substituted imidazo[2,1-b]thiazole pyrazoline derivatives (2a-e) and (3a-e) from the reference compound imidazo[2,1-b]thiazole chalcones (1a-e) in PEG-400 by using hydrazine hydrate and phenyl hydrazine was synthesized. Characterization of newly synthesized compounds was done using IR and 1H NMR. Further, imidazo[2,1-b]thiazole pyrazoline derivatives were subjected to check their in vitro antioxidant activities at a concentration of 0.5 mmol/L in methanol. Compounds 2c, 2d, 3c, 3d and 3e showed comparatively good activity than standard drug diclofenac. The anti-inflammatory activity of compounds 2c, 2d, 2e, 3c, 3d and 3e were comparable with standard drug. Similarly, all these compounds possess good antioxidant activity as compared to ascorbic acid (vitamin C); compared to the value of DPPH and SOD antioxidant activity 44.18 % and 74.07 %, respectively. These synthesized compounds exhibited a good anti-inflammatory and antioxidant activities hence might be useful in future drug designing studies.

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Design, Synthesis and Characterization of Novel Quinoline Derivatives from Substituted Acetophenone as an Antioxidant Agent

The Natural Products Journal ◽

10.2174/2210315509666190725141334 ◽

2020 ◽

Vol 10 (4) ◽

pp. 495-501

Author(s):

Archana Singh ◽

Karuna S. Shukla ◽

Monika Chaudhary

Keyword(s):

Antioxidant Activities ◽

Assay Method ◽

Frap Assay ◽

Radical Chain ◽

Design Synthesis ◽

Chain Reactions ◽

Antioxidant Agents ◽

Antioxidant Agent

Background:: In a search for new antioxidant agents, a series of eleven diversely substituted quinoline containing chalcone derived from a quinoline scaffold were synthesized and evaluated as antioxidant agents. Methods:: Compounds were prepared via Claisen-Schmidt condensations of 2, 6-dichloroquinoline- 3-carbaldehyde with appropriately substituted acetophenones. All the synthesized compounds were characterized by spectral (FTIR, mass by ESI and 1H NMR) and elemental analysis. The synthesized compounds were investigated for their in vitro antioxidant activity by FRAP assay method. Results:: Among the screened compounds QHM-1, QH-1, QDB-1 and QE-1 exhibited significant antioxidant activities. Conclusion:: It can be predicted that electron releasing groups with higher resonating structures makes the compound more potent than the compounds with electron releasing group and less resonating structures. The electron releasing behavior of compounds proved them good terminators of radical chain reactions.

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Discovery of Natural Product Inspired 3-Phenyl-1H-isochromen-1-ones as Highly Potent Antioxidant and Antiplatelet Agents: Design, Synthesis, Biological Evaluation, SAR and in silico Studies

Current Pharmaceutical Design ◽

10.2174/1381612827666211116102031 ◽

2021 ◽

Vol 27 ◽

Author(s):

Bharti Rajesh Kumar Shyamlal ◽

Manas Mathur ◽

Dharmendra K. Yadav ◽

Irina V. Mashevskaya ◽

Mohamed El-Shazly ◽

...

Keyword(s):

Platelet Aggregation ◽

In Silico ◽

Antioxidant Activities ◽

In Silico Analysis ◽

Antiplatelet Agents ◽

Docking Studies ◽

Biological Evaluation ◽

Design Synthesis ◽

In Silico Studies

Background: Several natural/synthetic molecules having structure similar to 1H-isochromen-1-ones have been reported to display promising antioxidants and platelet aggregation inhibitory activity. Isocoumarin (1H-2-benzopyran-1-one) skeleton, either whole or as a part of molecular framework, have been explored for their antioxidant or antiplatelet activities. Introduction: Based on literature, a new prototype i.e., 3-phenyl-1H-isochromen-1-ones based compounds have been rationalized to possess both antioxidant as well as antiplatelet activities. Consequently, no reports are available regarding its inhibition either by cyclooxygenase-1 (COX-1) enzyme or by arachidonic acid (AA)-induced platelet aggregation. This prompted us to investigate 3-phenyl-1H-isochromen-1-ones towards antioxidant and antiplatelet agents. Methods: The goal of this work to identify new 3-phenyl-1H-isochromen-1-ones based compounds via synthesis of a series of analogues and performing in vitro antioxidant as well as AA-induced antiplatelet activities and then, identification of potent compounds by SAR and molecular docking studies. Results: Out of all synthesized 3-phenyl-1H-isochromen-1-ones analogues, five compounds showed 7-folds to 16-folds highly potent antioxidant activities than ascorbic acid. Altogether, ten 3-phenyl-1H-isochromen-1-one analogues displayed antioxidant activities in 2,2-diphenyl-1-picrylhydrazyl (DPPH) assay. Almost, all the 3-phenyl-1H-isochromen-1-one analogues exhibited potent AA-induced antiplatelet activity; few of them displayed 7-folds more activity as compared to aspirin. Further, in silico analysis validated the wet results. Conclusion: We disclose the first detailed study for the identification of 3-phenyl-1H-isochromen-1-one analogues as highly potent antioxidant as well as antiplatelet agents. The article describes the scaffold designing, synthesis, bioevaluation, structure-activity relationship and in silico studies of pharmaceutically privileged bioactive 3-phenyl-1H-isochromen-1-one class of heterocycles.

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Design, synthesis, in vitro and in silico characterization of new 2‐quinolone‐ L ‐alaninate‐1,2,3‐triazoles as novel antimicrobial agents

ChemMedChem ◽

10.1002/cmdc.202100714 ◽

2022 ◽

Author(s):

Oussama Moussaoui ◽

Rajendra Bhadane ◽

Riham Sghyar ◽

Janez Ilaš ◽

El Mestafa El Hadrami ◽

...

Keyword(s):

In Silico ◽

Antimicrobial Agents ◽

Design Synthesis ◽

In Silico Characterization

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Design, synthesis, in vitro, in vivo and in silico pharmacological characterization of antidiabetic N-Boc-l-tyrosine-based compounds

Biomedicine & Pharmacotherapy ◽

10.1016/j.biopha.2018.09.074 ◽

2018 ◽

Vol 108 ◽

pp. 670-678 ◽

Cited By ~ 4

Author(s):

Miguel Ángel Herrera-Rueda ◽

Hugo Tlahuext ◽

Paolo Paoli ◽

Abraham Giacoman-Martínez ◽

Julio César Almanza-Pérez ◽

...

Keyword(s):

In Silico ◽

Pharmacological Characterization ◽

Design Synthesis

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IN VITRO/IN SILICO CHARACTERIZATION OF ACTIVE AND PASSIVE STRESSES IN CARDIAC MUSCLE

International Journal for Multiscale Computational Engineering ◽

10.1615/intjmultcompeng.2011002352 ◽

2012 ◽

Vol 10 (2) ◽

pp. 171-188 ◽

Cited By ~ 7

Author(s):

Markus Boel ◽

Oscar J. Abilez ◽

Ahmed N Assar ◽

Christopher K. Zarins ◽

Ellen Kuhl

Keyword(s):

Cardiac Muscle ◽

In Silico ◽

In Silico Characterization

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In-Vitro and In-Silico Characterization of Xylose Reductase from Emericella nidulans

Current Chemical Biology ◽

10.2174/2212796812666180622103906 ◽

2019 ◽

Vol 13 (2) ◽

pp. 159-170 ◽

Cited By ~ 1

Author(s):

Vishal Ahuja ◽

Aashima Sharma ◽

Ranju Kumari Rathour ◽

Vaishali Sharma ◽

Nidhi Rana ◽

...

Keyword(s):

Production Process ◽

In Silico ◽

Xylose Reductase ◽

In Silico Analysis ◽

Emericella Nidulans ◽

Higher Temperature ◽

In Silico Characterization ◽

Silico Analysis

Background: Lignocellulosic residues generated by various anthropogenic activities can be a potential raw material for many commercial products such as biofuels, organic acids and nutraceuticals including xylitol. Xylitol is a low-calorie nutritive sweetener for diabetic patients. Microbial production of xylitol can be helpful in overcoming the drawbacks of traditional chemical production process and lowring cost of production. Objective: Designing efficient production process needs the characterization of required enzyme/s. Hence current work was focused on in-vitro and in-silico characterization of xylose reductase from Emericella nidulans. Methods: Xylose reductase from one of the hyper-producer isolates, Emericella nidulans Xlt-11 was used for in-vitro characterization. For in-silico characterization, XR sequence (Accession No: Q5BGA7) was used. Results: Xylose reductase from various microorganisms has been studied but the quest for better enzymes, their stability at higher temperature and pH still continues. Xylose reductase from Emericella nidulans Xlt-11 was found NADH dependent and utilizes xylose as its sole substrate for xylitol production. In comparison to whole cells, enzyme exhibited higher enzyme activity at lower cofactor concentration and could tolerate higher substrate concentration. Thermal deactivation profile showed that whole cell catalysts were more stable than enzyme at higher temperature. In-silico analysis of XR sequence from Emericella nidulans (Accession No: Q5BGA7) suggested that the structure was dominated by random coiling. Enzyme sequences have conserved active site with net negative charge and PI value in acidic pH range. Conclusion: Current investigation supported the enzyme’s specific application i.e. bioconversion of xylose to xylitol due to its higher selectivity. In-silico analysis may provide significant structural and physiological information for modifications and improved stability.

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