In silico assessment of potential leads identified from Bauhinia rufescens Lam. as α-glucosidase and α-amylase inhibitors
| Autor: | Wadah J. A. Osman, Hassan S. Khalid, Mona Salih Mohammed, Ramzi A. Mothana, Shaza W. Shantier, Abdel Khalig Muddathir, Esraa M O. Ismail |
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| Rok vydání: | 2020 |
| Předmět: |
0301 basic medicine
2019-20 coronavirus outbreak biology Drug discovery α glucosidase In silico Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) Bauhinia rufescens Cell Biology biology.organism_classification Biochemistry 03 medical and health sciences 030104 developmental biology 0302 clinical medicine 030220 oncology & carcinogenesis Molecular Biology Amylase inhibitors ADME |
| Zdroj: | Journal of Receptors and Signal Transduction. 41:159-169 |
| ISSN: | 1532-4281 1079-9893 |
| DOI: | 10.1080/10799893.2020.1800734 |
| Popis: | Natural products play a pivotal role in innovative drug discovery by providing structural leads for the development of new therapeutic agents against various diseases.The present study aims to focus on the in silico assessment of the therapeutic potential of antidiabetic phytoconstituents which were identified and isolated from the extracts of Bauhinia rufescens Lam, a medicinal plant traditionally used for various pharmacotherapeutic purposes. The physicochemical and pharmacokinetic parameters of the previously isolated thirty eight compounds were predicted using SwissADME web tool whereas OSIRIS Property Explorer was used for toxicity risk assessment and drug- likeliness. Twelve compounds were selected for docking on human α-glucosidase and α-amylaseenzymes using Autodock 4.0 software. Furthermore, the active extract was in vivo tested for the antidiabetic activity and then identified usingTLC bioautographic method. Eriodictyol was found to have the highest potential as an inhibitor against α-amylase with binding energy of −9.92 kcal/mol. Rutin was the most potent against α-glucosidase with binding energy of-9.15 kcal/mol. A considerable number of hydrogen bonds and hydrophobic interactions were computed between the compounds and the enzymes thereby making them energetically favorable and suggesting inhibition of these two enzymes as a plausible molecular mechanism for their antidiabetic effect. These two flavonoids could therefore be used as potential leads for structure- based design of new effective hypoglycemic agents. |
| Databáze: | OpenAIRE |
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