Synthesis, in vitro β -glucuronidase inhibitory potential and molecular docking studies of quinolines

2017 ◽  
Vol 139 ◽  
pp. 849-864 ◽  
Author(s):  
Bilquees Bano ◽  
Arshia ◽  
Khalid Mohammed Khan ◽  
Kanwal ◽  
Bibi Fatima ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Inhibitory Potential

Carbazole‐Linked 1,2,3‐Triazoles: In Vitro β ‐Glucuronidase Inhibitory Potential, Kinetics, and Molecular Docking Studies

2019 ◽  
Vol 4 (20) ◽  
pp. 6181-6189 ◽  
Author(s):  
Nimra Naveed Shaikh ◽  
Shazia Iqbal ◽  
Naima Syed ◽  
Maria A. Khan ◽  
Syed Tarique Moin ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Inhibitory Potential

In vitro cholinesterase enzymes inhibitory potential and in silico molecular docking studies of biogenic metal oxides nanoparticles

2018 ◽  
Vol 48 (9) ◽  
pp. 441-448 ◽  
Author(s):  
Ali Talha Khalil ◽  
Muhammad Ayaz ◽  
Muhammad Ovais ◽  
Abdul Wadood ◽  
Muhammad Ali ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Metal Oxides ◽  
In Silico ◽  
Docking Studies ◽  
Molecular Docking Studies ◽  
Inhibitory Potential ◽  
In Silico Molecular Docking

scholarly journals Antiglycaemic potentials and molecular docking studies of the extracts of Cassia alata L.

2020 ◽  
Vol 9 (1) ◽  
Author(s):  
Babatunde Joseph Oso ◽  
Ige Francis Olaoye
Keyword(s):  
Molecular Docking ◽  
Virtual Screening ◽  
Screening Tool ◽  
Docking Studies ◽  
Thiol Oxidation ◽  
Molecular Docking Studies ◽  
Cassia Alata ◽  
Methanolic Extracts ◽  
Inhibitory Potential

Abstract Background This study assessed the antiglycaemic properties of the methanolic extracts of the dried leaf of Cassia alata L. through in vitro and in silico approaches. The methanolic crude extract (MCE) of the dried leaf was prepared and partitioned into n-butanol (BPE) and aqueous (ARE) extracts. The antiglycaemic potential was assessed in vitro by studying the inhibitory actions of the extracts with α-amylase, α-glucosidase, and sucrase. The antiglycation capacity of the extracts was evaluated through the inhibition of albumin glycation, thiol oxidation, and β-fibril formation. Previously identified compounds (emodin, quercetin, chrysoeriol, and kaempferol) were docked with α-amylase (1HNY), α-glucosidase (5ZCB), and sucrase-isomaltase (3LPO) using the Pyrex Virtual Screening tool. Results The results revealed that MCE had the highest inhibitory potential with the lowest IC50 values of 69.67 ± 0.88, 65.54 ± 0.34, and 48.35 ± 1.45 μg/mL for α-amylase, α-glucosidase, and sucrase inhibitions, respectively. The molecular docking studies showed that quercetin and kaempferol had the best docking scores with 1HNY while emodin and chrysoeriol had the best scores towards 5ZCB and 3LPO. MCE and BPE significantly (p < 0.05) inhibited glucose-induced albumin glycation and modification. Conclusion This study suggested that the extract of the leaf of C. alata could contain a mix of different phytochemicals that could be beneficial in reducing the absorption of glucose and preventing diabetes-induced complications.

Synthesis, in vitro evaluation and molecular docking studies of thiazole derivatives as new inhibitors of α-glucosidase

2015 ◽  
Vol 62 ◽  
pp. 15-21 ◽  
Author(s):  
Fazal Rahim ◽  
Hayat Ullah ◽  
Muhammad Tariq Javid ◽  
Abdul Wadood ◽  
Muhammad Taha ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Thiazole Derivatives ◽  
In Vitro Evaluation ◽  
Molecular Docking Studies

Antioxidant, antimicrobial, and molecular docking studies of novel chalcones and Schiff bases bearing 1, 4-naphthoquinone moiety

2021 ◽  
Vol 19 ◽  
Author(s):  
Nadia Ali Ahmed Elkanzi ◽  
Hajer Hrichi ◽  
Rania B. Bakr
Keyword(s):  
Molecular Docking ◽  
Schiff Bases ◽  
Active Sites ◽  
Radical Scavenging ◽  
Docking Studies ◽  
Antimicrobial Compounds ◽  
Molecular Docking Studies ◽  
Fungal Strains ◽  
Chemical Structures

Background: The 1,4-naphthoquinone ring has attracted prominent interest in the field of medicinal chemistry due to its potent pharmacological activity as antioxidant, antibacterial, antifungal, and anticancer. Objective: Herein, a series of new Schiff bases (4-6) and chalcones (8a-c & 9a-d) bearing 1,4-naphthoquinone moiety were synthesized in good yields and were subjected to in-vitro antimicrobial, antioxidant, and molecular docking testing. Methods: A facile protocol has been described in this study for the synthesis of new derivatives (4-7, 8a-c, and 9a-d) bearing 1,4-naphthoquinone moiety. The chemical structures of all the synthesized compounds were identified by 1H-NMR, 13C-NMR, MS, and elemental analyses. Moreover, these derivatives were assessed for their in-vitro antimicrobial activity against gram-positive, gram-negative bacteria, and fungal strains. Further studies were conducted to test their antioxidant activity using DPPH (2,2-diphenyl-1-picrylhydrazyl) scavenging assay. Molecular docking studies were realized to identify the most likely interactions of the novel compounds within the protein receptor. Results: The antimicrobial results showed that most of the compounds displayed good efficacy against both bacterial and fungal strains. The antioxidant study revealed that compounds 9d, 9a, 9b, 8c, and 6 exhibited the highest radical scavenging activity. Docking studies of the most active antimicrobial compounds within GLN- 6-P, recorded good scores with several binding interactions with the active sites. Conclusion: Based on the obtained results, it was found that compounds 8b, 9b, and 9c displayed the highest activity against both bacterial and fungal strains. The obtained findings from the DPPH radical scavenging method revealed that compounds 9d and 9a exhibited the strongest scavenging potential. The molecular docking studies proved that the most active antimicrobial compounds 8b, 9b and 9c displayed the highest energy binding scores within the glucosamine-6-phosphate synthase (GlcN-6-P) active site.

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