Synthesis, in vitro, and in silico studies of newly functionalized quinazolinone analogs for the identification of potent α-glucosidase inhibitors

Author(s):  
Hayat Wali ◽  
Ayaz Anwar ◽  
Shahbaz Shamim ◽  
Khalid Mohammed Khan ◽  
Mohammad Mahdavi ◽  
...  
2019 ◽  
Vol 27 (23) ◽  
pp. 115148 ◽  
Author(s):  
Mina Saeedi ◽  
Maryam Mohammadi-Khanaposhtani ◽  
Mohammad Sadegh Asgari ◽  
Nafiseh Eghbalnejad ◽  
Somaye Imanparast ◽  
...  

2021 ◽  
Vol 6 (37) ◽  
pp. 9933-9940
Author(s):  
Asma Mukhtar ◽  
Shazia Shah ◽  
Kanwal ◽  
Khalid Mohammed Khan ◽  
Shahid Ullah Khan ◽  
...  

2020 ◽  
Vol 96 ◽  
pp. 103581 ◽  
Author(s):  
Hina Yousuf ◽  
Shahbaz Shamim ◽  
Khalid Mohammed Khan ◽  
Sridevi Chigurupati ◽  
Kanwal ◽  
...  

2020 ◽  
Vol 96 ◽  
pp. 103625 ◽  
Author(s):  
Tian Gong ◽  
Xi Yang ◽  
Fangting Bai ◽  
Dan Li ◽  
Ting Zhao ◽  
...  

Author(s):  
Badampudi Santosh Kumar ◽  
Gudhi Madhu ◽  
Lk Ravindranath

3,4-Disubstituted pyrrolidinesulfonamides were synthesized and screened for their antimicrobial activity. Title compounds were established as potent antibacterial and antifungal agents. Noteworthy antimicrobial activity was found for the title compounds against the tested microorganisms. They exhibit comparable results with standard drugs. Besides the in vitro antimicrobial activity, the synthesized compounds were evaluated for their in silico inhibitory activity on active site of β-glucosidase enzyme. In silico studies were done by GOLD docking method against β-glucosidase 3VKK (PDB Id). In silico studies were conducted to evaluate the ability of synthesized compounds to inhibit the β-glucosidase enzyme. The results revealed that 3,4-disubstitutedpyrrolidinesulfonamides are the potent β-glucosidase inhibitors by binding at the active site. A sensible inhibition against β-glucosidases was observed for the compound with 13,4-oxadizole ring has higher β-glucosidase inhibition activity than the other compounds. The free energy of binding and inhibition constant (Ki) of the docked compounds were evaluated and presented.


2021 ◽  
Author(s):  
Revanasiddappa B C ◽  
Mahendra Gowdru Sriniv ◽  
Natasha Naval Aggarwal ◽  
Banylla Felicity Dkhar Gatphoh ◽  
Madan Kumar S ◽  
...  

Abstract In search for possible antidiabetic agents, a new series of Benzothiazole-Rhodanine derivatives (A1-10) have been synthesized and characterized by spectral data (IR, 1 H-NMR, C 13 -NMR, and HR-MS). All the designed compounds were subjected to In-silico studies using Schrodinger software and evaluated for In-vitro antidiabetic activity by α-amylase and α-glucosidase inhibitory assays. Among the tested compounds A5, A6 and A9 showed good activity when compared to the standard Acarbose. Also, Molecular dynamic (MD) simulations were conducted to evaluate the stability of the ligand-protein complex by the calculation of the root mean of square deviation (RMSD), root mean square fluctuation (RMSF), and solvent accessible surface area (SASA).


MedChemComm ◽  
2015 ◽  
Vol 6 (10) ◽  
pp. 1826-1836 ◽  
Author(s):  
Muhammad Taha ◽  
Nor Hadiani Ismail ◽  
Syahrul Imran ◽  
Abdul Wadood ◽  
Fazal Rahim ◽  
...  

A new series of exceptionally potent quinoline derivatives 6–30 as α-glucosidase inhibitors was identified.


2020 ◽  
Vol 26 ◽  
Author(s):  
John Chen ◽  
Andrew Martin ◽  
Warren H. Finlay

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.


2018 ◽  
Vol 21 (3) ◽  
pp. 215-221
Author(s):  
Haroon Khan ◽  
Muhammad Zafar ◽  
Helena Den-Haan ◽  
Horacio Perez-Sanchez ◽  
Mohammad Amjad Kamal

Aim and Objective: Lipoxygenase (LOX) enzymes play an important role in the pathophysiology of several inflammatory and allergic diseases including bronchial asthma, allergic rhinitis, atopic dermatitis, allergic conjunctivitis, rheumatoid arthritis and chronic obstructive pulmonary disease. Inhibitors of the LOX are believed to be an ideal approach in the treatment of diseases caused by its over-expression. In this regard, several synthetic and natural agents are under investigation worldwide. Alkaloids are the most thoroughly investigated class of natural compounds with outstanding past in clinically useful drugs. In this article, we have discussed various alkaloids of plant origin that have already shown lipoxygenase inhibition in-vitro with possible correlation in in silico studies. Materials and Methods: Molecular docking studies were performed using MOE (Molecular Operating Environment) software. Among the ten reported LOX alkaloids inhibitors, derived from plant, compounds 4, 2, 3 and 1 showed excellent docking scores and receptor sensitivity. Result and Conclusion: These compounds already exhibited in vitro lipoxygenase inhibition and the MOE results strongly correlated with the experimental results. On the basis of these in vitro assays and computer aided results, we suggest that these compounds need further detail in vivo studies and clinical trial for the discovery of new more effective and safe lipoxygenase inhibitors. In conclusion, these results might be useful in the design of new and potential lipoxygenase (LOX) inhibitors.


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