Toward the Virtual Screening of α-Glucosidase Inhibitors with the Homology-Modeled Protein Structure

doi:10.5012/bkcs.2008.29.5.921

Cited by 49 publications

(1 citation statement)

References 46 publications

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“…Because the complication of disease is mainly due to the higher glucose level in blood which dysfunction the other organs of body. Thus we can say that the effective α-glucosidase inhibitors may serves as chemotherapeutic agents for clinic use in the treatment of diabetes and obesity [4,5].…”

Section: Strategy For Treatment Of Diabetesmentioning

confidence: 99%

A Critical Review on Traditional Herbal Drugs: An Emerging Alternative Drug for Diabetes

Pandeya¹,

Tripathi²,

Mishra³

et al. 2013

IJOC

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Diabetes is a chronic metabolic disease reaching an epidemic proportion in many parts of the world. By the year 2025 it is expected that 333 million people of the world will have diabetes as their main ailment. As today, India assumes the position of the diabetic capital of the world with the highest percentage of its population suffering from diabetes. It is pathetic to mention that in proportion to its people suffering from diabetes, this country has very weak spending power for treatment because of wide spread poverty. Therefore, this review is aimed at opening up new vistas in realizing the therapeutic potential of Ayurveda in treatment of diabetes and other chronic diseases. All drugs which we have discussed in this review have a significant role in therapy of diabetes mellitus.

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Section: Strategy For Treatment Of Diabetesmentioning

confidence: 99%

A Critical Review on Traditional Herbal Drugs: An Emerging Alternative Drug for Diabetes

Pandeya¹,

Tripathi²,

Mishra³

et al. 2013

IJOC

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Comparative Structural Analysis of α‐Glucosidase Inhibitors on Difference Species: A Computational Study

Moorthy

Ramos

Fernandes

2011

Archiv der Pharmazie

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Structural feature analysis of chlorogenic acid derivatives made up of varying lengths of alkyl groups as α-glucosidases inhibitors were performed by QSAR techniques. The statistically significant models derived from the study were validated by leave one out, Y-randomization and test set methods. The predictive capacity of the models was assessed by its validation parameters such as crossvalidated correlation coefficients (Q(2)), predictive residual analysis and other correlation parameters. The results obtained from the study show that the models were constructed with vsurf like properties (vsurf_ID4, vsurf_ID7 and vsurf_CW8), partial charge (Q_VSA_FNEG) and conformation dependent charged (dipoleX) descriptors. The integy moments of hydrophobicity descriptors (ID4 and ID7) are contributed for the inhibitory activity of the α-glucosidases enzymes of both the species. The vsurf_ID7 descriptor has contributed significantly (negatively) for the inhibitory activity prediction of α-glucosidases enzymes of S. cerevisiae. The partial negative charge on the surface of the molecules is detrimental for the activity, which reveals that the active site of the enzymes may have negatively charged groups. The pharmacophore analysis results also confirm the presence of hydrophilic properties on the vdW surface of the molecules. These results explain that the active sites of α-glucosidase enzymes of both the species have the same environment for the interaction. The alkyl side chain on the molecules is important for the pharmacokinetic behavior of the molecules and reduces the interaction energy of the molecules with the water. Hence, these results will be useful for designing novel molecules with multiple activities.

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Synthesis of benzimidazole based hydrazones as non‐sugar based α‐glucosidase inhibitors: Structure activity relation and molecular docking

Ahmad

Rafiq

Zahra

et al. 2021

Drug Development Research

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In search for α‐glucosidase inhibitors used in the treatment of diabetes mellitus, a series of unique benzimidazole based hydrazones derivatives were synthesized (5a‐5p), which were then investigated for their in vitro α‐glucosidase inhibitory potential. The compounds of interest were characterized by modern spectroscopic approaches including CHN, 1HNM R, 13CN MR and FTIR. The structure of compound 5n was distinctively authenticated through single crystal X‐ray study. All compounds depicted potent enzyme inhibitory potential with IC50 values in the range of 2.25 ± 0.01 to 81.16 ± 0.12 μM except 5n that showed IC50 value of 182.75 ± 0.13 μM. A limited structure–activity correlation demonstrated that substitutions of isatin, aldehydes and ketone in hydrazones moiety had remarkable contribution in the overall activity and that was further supported by molecular docking studies carried out in elucidating the mechanism of binding interaction of these compounds in the catalytic site of α‐glucosidase.

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Toward the Virtual Screening of α-Glucosidase Inhibitors with the Homology-Modeled Protein Structure

Cited by 49 publications

References 46 publications

A Critical Review on Traditional Herbal Drugs: An Emerging Alternative Drug for Diabetes

A Critical Review on Traditional Herbal Drugs: An Emerging Alternative Drug for Diabetes

Comparative Structural Analysis of α‐Glucosidase Inhibitors on Difference Species: A Computational Study

Synthesis of benzimidazole based hydrazones as non‐sugar based α‐glucosidase inhibitors: Structure activity relation and molecular docking

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