Molecular Docking and Pharmacokinetic Prediction of Herbal Derivatives as Maltase-Glucoamylase Inhibitor

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dc.contributor.authorOchieng, P.J.
dc.contributor.authorSumaryada, T.
dc.contributor.authorOkun, D.
dc.date.accessioned2017-12-30T11:35:34Z
dc.date.available2017-12-30T11:35:34Z
dc.date.issued2017
dc.descriptionResearch Articleen_US
dc.description.abstractObjective: To perform molecular docking and pharmacokinetic prediction of momordicoside F2, beta-sitosterol, and cis-N-feruloyltyramine herbal derivatives as maltase-glucoamylase (MGAM) inhibitors for the treatment of diabetes. Methods: The herbal derivatives and standard drug miglitol were docked differently onto MGAM receptor using AutoDock Vina software. In addition, Lipinski’s rule, drug-likeness, and absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties were analyzed using Molinspiration, ADMET structure–activity relationship, and prediction of activity spectra for substances online tools. Results: Docking studies reveal that momordicoside F2, beta-sitosterol, and cis-N-feruloyltyramine derivatives have high binding affinity to the MGAM receptor (−7.8, −6.8, and −6.5 Kcal/Mol, respectively) as compared to standard drug miglitol (−5.3 Kcal/Mol). In addition, all the herbal derivatives indicate good bioavailability (topological polar surface area <140 Ȧ and Nrot <10) without toxicity or mutagenic effects. Conclusion: The molecular docking and pharmacokinetic information of herbal derivatives obtained in this study can be utilized to develop novel MGAM inhibitors having antidiabetic potential with better pharmacokinetic and pharmacodynamics profile.en_US
dc.identifier.citationAsian J Pharm Clin Res, Vol 10, Issue 9, 2017, 392-398en_US
dc.identifier.issn2455-3891
dc.identifier.issn0974-2441
dc.identifier.urihttp://ir-library.ku.ac.ke/handle/123456789/18065
dc.language.isoenen_US
dc.publisherInnovare Academic Sciences Pvt Ltden_US
dc.subjectAbsorption; distribution; metabolism; excretion; and toxicityen_US
dc.subjectHerbal derivativesen_US
dc.subjectMaltase-glucoamylaseen_US
dc.subjectMolecular dockingen_US
dc.subjectPharmacokineticsen_US
dc.titleMolecular Docking and Pharmacokinetic Prediction of Herbal Derivatives as Maltase-Glucoamylase Inhibitoren_US
dc.typeArticleen_US
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