Identification of allosteric inhibitor against AKT1 through structure-based virtual screening

Karunakaran, Keerthana Deepti; Muniyan, Rajiniraja

doi:10.1007/s11030-022-10582-7

Cited by 6 publications

(2 citation statements)

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“…The analysis encompassed all the phytocompounds, with metformin employed as the standard reference [47] . Following docking, the compound exhibiting the lowest energy and the highest number of hydrogen bonding interactions was selected for subsequent visualization [48,49] . The binding interactions of the docked complexes were then examined.…”

Section: Methodsmentioning

confidence: 99%

“…[47] Following docking, the compound exhibiting the lowest energy and the highest number of hydrogen bonding interactions was selected for subsequent visualization. [48,49] The binding interactions of the docked complexes were then examined. both the enzymes were visualized using BIOVIA Discovery Studio Visualizer software.…”

Section: Drug Likeness and Toxicity Analysis Of Compoundsmentioning

confidence: 99%

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Antioxidant and Antidiabetic Potential of Ormocarpum cochinchinense (Lour.) Merr. Leaf: An Integrated In vitro and In silico Approach

Katturajan,

Shivaji,

Nithiyanandam

et al. 2024

Chemistry & Biodiversity

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Diabetes is a prevalent metabolic disorder associated with various complications. Inhibition of α‐glucosidase and α‐amylase enzymes is an effective strategy for managing non‐insulin‐dependent diabetes mellitus. This study aimed to investigate the antioxidant and antidiabetic potential of Ormocarpum cochinchinense leaf through in vitro and in silico approaches. The methanol extract exhibited the highest phenolic and flavonoid content over solvent extracts aqueous, acetone, hexane and chloroform, same has been correlating with strong antioxidant activity. Furthermore, the methanol extract demonstrated significant inhibitory effects on α‐amylase and α‐glucosidase enzymes, indicating its potential as an antidiabetic agent. Molecular docking analysis identified compounds, including myo‐inositol, with favorable binding energies comparable to the standard drug metformin. The selected compounds displayed strong binding affinity towards α‐amylase and α‐glucosidase enzymes. Structural dynamics analysis revealed that myo‐inositol formed a more stable complex with the enzymes. These findings suggest that O. cochinchinense leaf possesses antioxidant and antidiabetic properties, making it a potential source for developing therapeutic agents.

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Section: Methodsmentioning

confidence: 99%