Computational Analysis of Balanites aegyptiaca Phytochemicals as Inhibitors of Human Pancreatic α‐Amylase
Surendra Kumar Gautam, Rakesh Kumar Paul, Smita Jain, Iqrar Ahmad, Ammar A. Razzak Mahmood, Harun Patel, Penke Vijaya Babu, Muhammad Wahajuddin, Kaisar Raza
TL;DR
This study uses computational methods to identify compounds in Balanites aegyptiaca that may inhibit α-amylase, a target for diabetes treatment.
Contribution
The study identifies two phytochemicals from Balanites aegyptiaca with strong inhibitory potential against α-amylase through in silico and network pharmacology approaches.
Findings
Balanitesin and SN0224203 showed the highest docking scores and binding free energy as α-amylase inhibitors.
SN0224203 was found to be associated with genes and pathways related to Type II diabetes mellitus.
Molecular dynamics simulations confirmed the stability of SN0224203 binding to α-amylase.
Abstract
Balanites aegyptiaca (BA) is a plant of paramount potential for the management of diabetes mellitus. The study investigates in silico studies of natural library compounds including that from BA with the assistance of network pharmacology. Balanitesin (compound 1) exhibited the highest docking score and binding free energy (∆G) values of −14.406 and −125.47 kcal/mol, respectively, and SN0224203 (compound 9) exhibited the docking score of −13.019 kcal/mol and binding free energy of −128.41 kcal/mol. These were found to be the most potential α‐amylase inhibitor out of the phytoconstituents of BA, whereas the standard compound exhibited the docking score of −12.500 kcal/mol and ∆G value of −81.275 kcal/mol. The network pharmacology results also showed that SN0224203 might act as an α‐amylase inhibitor, it was found to be associated with various genes like GCK, VDCC, PIK3, and mTOR and Type…
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Taxonomy
TopicsNatural Antidiabetic Agents Studies · Phytochemical Studies and Bioactivities · Phytochemicals and Antioxidant Activities