Synthesis, In Vitro Biological Evaluation and In Silico Studies of Some New Heterocyclic Schiff Bases

2018 ◽  
Vol 3 (47) ◽  
pp. 13517-13525 ◽  
Author(s):  
Rizwan Arif ◽  
Amaduddin ◽  
Sarfraz Ahmed ◽  
Saami Ahmed ◽  
Mohammad Abid ◽  
...  
Keyword(s):  
Schiff Bases ◽  
In Silico ◽  
Biological Evaluation ◽  
In Silico Studies ◽  
Heterocyclic Schiff Bases

scholarly journals A Novel Series of Acylhydrazones as Potential Anti-Candida Agents: Design, Synthesis, Biological Evaluation and In Silico Studies

Molecules ◽  
2019 ◽  
Vol 24 (1) ◽  
pp. 184 ◽  
Author(s):  
Anca-Maria Borcea ◽  
Gabriel Marc ◽  
Ioana Ionuț ◽  
Dan C. Vodnar ◽  
Laurian Vlase ◽  
...  
Keyword(s):  
In Silico ◽  
Docking Study ◽  
Biological Evaluation ◽  
Antifungal Drugs ◽  
Biologically Active ◽  
Molecular Docking Study ◽  
Candida Spp ◽  
In Silico Admet ◽  
In Silico Studies

In the context of an increased incidence of invasive fungal diseases, there is an imperative need of new antifungal drugs with improved activity and safety profiles. A novel series of acylhydrazones bearing a 1,4-phenylene-bisthiazole scaffold was designed based on an analysis of structures known to possess anti-Candida activity obtained from a literature review. Nine final compounds were synthesized and evaluated in vitro for their inhibitory activity against various strains of Candida spp. The anti-Candida activity assay revealed that some of the new compounds are as active as fluconazole against most of the tested strains. A molecular docking study was conducted in order to evaluate the binding poses towards lanosterol 14α-demethylase. An in silico ADMET analysis showed that the compounds possess drug-like properties and represent a biologically active framework that should be further optimized as potential hits.

scholarly journals Synthesis, characterisation, biological evaluation and in silico studies of sulphonamide Schiff bases

2020 ◽  
Vol 35 (1) ◽  
pp. 950-962 ◽  
Author(s):  
Mustafa Durgun ◽  
Cüneyt Türkeş ◽  
Mesut Işık ◽  
Yeliz Demir ◽  
Ali Saklı ◽  
...  
Keyword(s):  
Schiff Bases ◽  
In Silico ◽  
Biological Evaluation ◽  
In Silico Studies

Schiff bases of 4-Phenyl-2-Aminothiazoles as hits to new antischistosomals: Synthesis, in vitro, in vivo and in silico studies

2020 ◽  
Vol 150 ◽  
pp. 105371 ◽  
Author(s):  
Carina R. Amorim ◽  
Thais F.A. Pavani ◽  
Andrey F.S. Lopes ◽  
Marcelo D. Duque ◽  
Ana C.A. Mengarda ◽  
...  
Keyword(s):  
Schiff Bases ◽  
In Silico ◽  
In Silico Studies

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

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.

Synthesis, characterization, in silico studies and in vitro biological evaluation of isoniazid-hydrazone complexes

2020 ◽  
Vol 1216 ◽  
pp. 128297 ◽  
Author(s):  
M.P. Ramya Rajan ◽  
Ramaswamy Rathikha ◽  
Rajendran Nithyabalaji ◽  
Rajendran Sribalan
Keyword(s):  
In Silico ◽  
Biological Evaluation ◽  
In Silico Studies ◽  
Hydrazone Complexes

scholarly journals Aryl-oxadiazole Schiff bases: Synthesis, α-glucosidase in vitro inhibitory activity and their in silico studies

2020 ◽  
Vol 13 (4) ◽  
pp. 4904-4915 ◽  
Author(s):  
Hayat Ullah ◽  
Fazal Rahim ◽  
Muhammad Taha ◽  
Raffaqat Hussain ◽  
Nida Tabassum ◽  
...  
Keyword(s):  
Schiff Bases ◽  
Inhibitory Activity ◽  
In Silico ◽  
In Silico Studies

Biological evaluation of new TEM1 targeting recombinant antibodies for radioimmunotherapy: In vitro, in vivo and in silico studies

2021 ◽  
Vol 158 ◽  
pp. 233-244
Author(s):  
Alice D'Onofrio ◽  
Lurdes Gano ◽  
Rita Melo ◽  
Filipa Mendes ◽  
Maria Cristina Oliveira ◽  
...  
Keyword(s):  
In Silico ◽  
Recombinant Antibodies ◽  
Biological Evaluation ◽  
In Silico Studies

Recent In Vitro and In Silico Advances in the Understanding of Intranasal Drug Delivery

2020 ◽  
Vol 26 ◽  
Author(s):  
John Chen ◽  
Andrew Martin ◽  
Warren H. Finlay
Keyword(s):  
Drug Delivery ◽  
In Silico ◽  
Local Drug Delivery ◽  
In Vivo Studies ◽  
Intranasal Drug Delivery ◽  
Nasal Sprays ◽  
In Silico Studies ◽  
Drug Delivery Devices

Background: Many drugs are delivered intranasally for local or systemic effect, typically in the form of droplets or aerosols. Because of the high cost of in vivo studies, drug developers and researchers often turn to in vitro or in silico testing when first evaluating the behavior and properties of intranasal drug delivery devices and formulations. Recent advances in manufacturing and computer technologies have allowed for increasingly realistic and sophisticated in vitro and in silico reconstructions of the human nasal airways. Objective: To perform a summary of advances in understanding of intranasal drug delivery based on recent in vitro and in silico studies. Conclusion: The turbinates are a common target for local drug delivery applications, and while nasal sprays are able to reach this region, there is currently no broad consensus across the in vitro and in silico literature concerning optimal parameters for device design, formulation properties and patient technique which would maximize turbinate deposition. Nebulizers are able to more easily target the turbinates, but come with the disadvantage of significant lung deposition. Targeting of the olfactory region of the nasal cavity has been explored for potential treatment of central nervous system conditions. Conventional intranasal devices, such as nasal sprays and nebulizers, deliver very little dose to the olfactory region. Recent progress in our understanding of intranasal delivery will be useful in the development of the next generation of intranasal drug delivery devices.

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