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Manuscript.pdf (853.8 kB)
A Theoretical Model to Study the Interaction Between Boronic Acids and Insulin
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submitted on 02.08.2020 and posted on 03.08.2020by Durgesh Kumar, Kamlesh Kumari, PRASHANT SINGH
Boronic acids are widely used in various
applications in view of their ability to recognize and bind at specific sites
of the biological molecules to mimic several processes. Therefore, this has
attracted the researchers, academician and medical expertise to explore them. In the present work, the authors have designed
a theoretical approach to study the interaction of boronic acid with insulin
using computational tools. A library of boronic acids (114 compounds) are designed,
optimized and interacted with insulin using computational tools i.e. iGEMDOCK.
Further, their different biological activities and toxicity are determined.
Results indicates the promising potential of the boronic acids on interaction with
the insulin. Amongst, 114 molecules of boronic acids, 3-Benzyloxyphenylboronic acid (71)
showed the best interaction with amino-acids of insulin and significant
interaction was shown with the Glu21 and His5 residues. Further, these results
were compared with the stabilizing agents and found to be more potent.