Synthesis and molecular docking studies of potent α-glucosidase inhibitors based on biscoumarin skeleton

Khan, Khalid Mohammed; Rahim, Fazal; Wadood, Abdul; Kosar, Naveen; Taha, Muhammad; Lalani, Salima; Khan, Aisha Saleem; Fakhri, Muhammad; Junaid, Muhammad; Rehman, Wajid; Khan, Momin; Perveen, Shahnaz; Sajid, Muhammad; Choudhary, M. Iqbal

doi:10.1016/j.ejmech.2014.05.010

Cited by 148 publications

(56 citation statements)

References 33 publications

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“…In addition, α-glucosidase inhibitors may serve as a viable tool for better understanding of some biochemical processes in which α-glucosidase functions [15].…”

Section: Introdcutionmentioning

confidence: 99%

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

Rahim

Ullah

Javid

et al. 2015

Bioorganic Chemistry

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119

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“…In addition, α-glucosidase inhibitors may serve as a viable tool for better understanding of some biochemical processes in which α-glucosidase functions [15].…”

Section: Introdcutionmentioning

confidence: 99%

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

Rahim

Ullah

Javid

et al. 2015

Bioorganic Chemistry

Self Cite

119

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“…Percentage inhibition was calculated from the formula 100-(OD test well /OD control ) · 100. Thiourea was used as the standard inhibitor for urease (Khan et al, 2014d).…”

Section: Urease Assay and Inhibitionmentioning

confidence: 99%

Synthesis of 3,4,5-trihydroxybenzohydrazone and evaluation of their urease inhibition potential

Taha

Khan

Arshad

et al. 2019

Arabian Journal of Chemistry

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In the continuation of our work to synthesize enzyme inhibitors, we synthesized 3,4,5-tri hydroxybenzohydrazones (1-19) from 3,4,5-trihydroxybenzohydrazide, which were obtained from methyl 3,4,5-trihydroxybenzoate by refluxing with hydrazine hydrate. All the synthesized compounds were characterized by different spectroscopic methods. The synthesized compounds were evaluated for urease inhibition and showed excellent results, close to the standards thiourea. The kinetic studies on the five most active compounds 6, 10, 14, 16 and 18 were carried out to determine their mode of inhibition and dissociation constant K i . The compounds 6 and 16 were found to be competitive inhibitors with K i values 19.1 and 10.53 lM, respectively, while the compounds 10, 14 and 18 were found to be mixed-type of inhibitors with K i values in the range of 18.4-21.7 lM. ª 2015 The Authors. Production and hosting by Elsevier B.V. on behalf of King Saud University. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).

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“…Most of the macromolecular crystal structures contain little or no hydrogen coordinate data due to limited resolution [31]; thus, the hydrogens were added to the ligands, and the loads were calculated by the AM1-BCC method [32] for the calculations on DOCK 6.3. The hydrogens were removed from the crystallographic model, and a box of 10 Å size was generated and calculated by dms, SPHGEN, grid, and SHOWBOX programs [33,34].…”

Section: Molecular Dockingmentioning

confidence: 99%

Virtual Screening and Molecular Dynamics Simulations from a Bank of Molecules of the Amazon Region Against Functional NS3-4A Protease-Helicase Enzyme of Hepatitis C Virus

Pinheiro

Duarte

Alves

et al. 2015

Appl Biochem Biotechnol

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Hepatitis C virus (HCV) infection is a disease that affects approximately 3% of the global population and requires new therapeutic agents without the inconvenience associated with current anti-HCV treatment. This paper reports on a study of a virtual screening and a molecular dynamics simulation of compounds derived from natural products from the Amazon region that are potentially effective against the NS3-4A enzyme of HCV, which plays an important role in the replication process of this virus. According to the results of the molecular docking calculations and subsequent consensual analysis, the best scored compounds showed interactions between hydrogen and residues of the catalytic triad as well as interactions with residues that guide ligands to the active site of the enzyme. They also showed stability in the molecular dynamics simulation, as the structures preserved important interactions at the active site of the enzyme. The root mean square deviation (RMSD) values were stabilized at the end of the simulation time. Such compounds are considered promising as novel therapies against HCV.

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Synthesis and molecular docking studies of potent α-glucosidase inhibitors based on biscoumarin skeleton

Cited by 148 publications

References 33 publications

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

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

Synthesis of 3,4,5-trihydroxybenzohydrazone and evaluation of their urease inhibition potential

Virtual Screening and Molecular Dynamics Simulations from a Bank of Molecules of the Amazon Region Against Functional NS3-4A Protease-Helicase Enzyme of Hepatitis C Virus

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