Phytochemical profile, antioxidant, α-amylase inhibition, binding interaction and docking studies of Justicia carnea bioactive compounds with α-amylase

Anigboro, Akpovwehwee A.; Avwioroko, Oghenetega J.; Ohwokevwo, Oghenenyore Andy; Pessu, Beruoritse; Tonukari, Nyerhovwo J.

doi:10.1016/j.bpc.2020.106529

Cited by 33 publications

(27 citation statements)

References 45 publications

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“…Interestingly, the amino acid residues of αamylase commonly engaged in the interaction with natural compounds (C3, C4, and C7) as well as acarbose in the catalytic active site gorge including ASP197, GLU233, whereas ASP300 was observed in C3, C4 and acarbose when interacted with protein which show that natural compounds interacted with all the specific residues for acarbose [42,52,53]. These docking results confirms that natural compounds are competitive inhibitor of α-amylase.…”

Section: Molecular Interactions Analysissupporting

confidence: 59%

“…Moreover, several residues of protein such as Asp197, Ile235, His299, Leu165, Gln63, Ala198, were interacted with acarbose via van der Waals forces [50,51]. Similar amino acids such as Asp197, Glu233 and Asp300 were previously reported as key catalytic residues [42,52,53]. These catalytic residues having carboxyl group in it play a major role in catalyzing the α 1,4-glycosidic bond of polysaccharides and help in carbohydrate digestion [54].…”

Section: Molecular Docking Studymentioning

confidence: 99%

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Computational Analysis for Physicochemical Properties of Compounds in Senna auriculata Leaves Methanolic Extract to have Antidiabetic Potentials and their Molecular Interaction with α-amylase

Dukhyil

2021

JPRI

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Aims: Diabetes mellitus (DM) is chronic disorder well known for increased glucose level in blood. This disease can be controlled by inhibiting the enzyme (e.g., α-amylase) involve in carbohydrate hydrolysis. Senna auriculata leaves methanolic extract (SALME) have potential antidiabetic properties and it was also found to be safe in preclinical studies. In this study the aim was to explore the molecular interactions of α-amylase and bioactive compounds in SALME and their physicochemical properties. Methodology: Computational approach such as molecular docking and physicochemical analysis prediction was applied to understand the antidiabetic potential of natural compounds present in SALME. Results: The results showed from physicochemical analysis that out of 11 only 7 compounds are having drug like properties which are orally and intestinally better bioavailable. Furthermore, molecular docking analysis explained that three compounds (C3, C4, and C7) have lower binding energy, ΔG (-8, -9.1, -9.5 kcal/mol) and better binding affinity, Ki (7.31 x 105, 4.68 x 106, and 9.2 x 106 M-1, respectively) than the acarbose ΔG (-7.8 kcal/mol) and Ki (6.18 x 105 M-1), a well-known FDA approved medication for DM. The study also explained the binding pattern that the catalytic residue such as Asp197, Glu233 and Asp300 are involved in stabilizing the natural compounds with in the catalytic active site of target enzyme. Conclusions: From the results it has been concluded that these three compounds found in SALME have better inhibitory potential for α-amylase in comparison with acarbose. Further validation of the findings is required through molecular dynamics simulation, ADME-T study, and in-vitro enzyme inhibition by the purified compounds.

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Section: Molecular Interactions Analysissupporting

confidence: 59%

Section: Molecular Docking Studymentioning

confidence: 99%

Computational Analysis for Physicochemical Properties of Compounds in Senna auriculata Leaves Methanolic Extract to have Antidiabetic Potentials and their Molecular Interaction with α-amylase

Dukhyil

2021

JPRI

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“…A grid box size of 60 × 60×66 Å in the x, y and z dimensions with 0.375 Å spacing in addition to grid box centres of 2.5, 6.5 and −7.5 Å (x, y and z respectively) were set. PyMOL and Ligplot (Version 2.2.4; European Bioinformatics Institute, Hinxton, South Cambridgeshire, UK) were used to show the docking results (Anigboro et al ., 2021; Wu et al ., 2021).…”

Section: Methodsmentioning

confidence: 99%

Inhibition of phenolics on the in vitro digestion of noodles from the view of phenolics release

Wang

et al. 2021

Int J of Food Sci Tech

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The inhibition mechanism of buckwheat phenolics on in vitro starch digestion was investigated using extruded noodles with buckwheat starch and phenolic extract (0.50%–2.00%). The cooking quality and reducing sugar released during in vitro digestion were studied, and the extractable phenolic content along digestion was also monitored to reveal a dose–effect relationship between reducing sugar released and the release of phenolics. Noodles containing increased phenolics released less reducing sugar (230–188 mg g−1) during digestion. Cooking and digestion made phenolics more extractable, and most of the phenolics were released at the end of the gastric phase (85.6%–94.8%) compared with during the small intestinal digestion. The IC50 of buckwheat phenolic extract (0.102 mg mL−1) was four times that of acarbose (0.032 mg mL−1). The inhibitory mechanism was further analysed using molecular docking, in which the activity of α‐amylase was inhibited by phenolics that bind with active sites of α‐amylase through hydrogen bonds and hydrophobic interaction. Phenolics interacting with starch and the released phenolics can both explain the reduction in starch digestion.

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“…In the literature, triazoles have been reported as potent α-amylase inhibitors to control blood sugar levels in the diabetes mellitus [3,20]. It has been reported that several triazole compounds exhibit a reversible and nonreversible inhibition on α-amylase [3,21].…”

Section: Introductionmentioning

confidence: 99%

In vitro, in silico and Pharmaco-toxicological Efficiencies of some Triazole Derivatives on Inhibition of Digestive Enzyme Alpha-amylase

Demir

Çolak

Çelik-Uzuner

et al. 2022

Braz. arch. biol. technol.

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Obesity is one of the main health problems associated with a range of diseases. Genetic disposition is related to the risk for obesity but external conditions such lifestyle also increase the incidence. Current COVID-19 pandemic conditions around the globe have been reported to increase the cases of Type-2 diabetes mellitus (T2DM) due to prolonged sedentary life. Among the various treatment modalities, applications of α-amylase inhibitors are commonly used worldwide. Commercially available anti-diabetic drugs are potent inhibitors of α-amylase that reduce postprandial hyperglycemia. In this study, α-amylase inhibition efficiencies of some 1,2,4-triazole derivatives were evaluated. Furthermore, it has been attempted to determine the possible inhibition mechanism of the strongest inhibitor compound among the 8 candidate molecules for α-amylase. Compound VII showed the strongest inhibition on α-amylase activity with low IC50 value (150 µM). An inhibitory kinetic analysis on α-amylase activity by Compound VII was found to be reversible and uncompetitive. Furthermore, molecular docking studies with this molecule showed that it could bind to the catalytic site of the enzyme by performing weak interactions with Ser56, Tyr59, Tyr62, Asp176, Asp274 and Leu142 residues. Cytotoxic potential of Compound VII on amylase overexpressing AR42J HIGHLIGHTS• T2DM is increasing rapidly in the world and this brings a constant search for drugs.• Compound VII showed the strongest inhibition on α-amylase activity with low IC50 value.• Compound VII, amylase inhibition activity was found to be strong on AR42J cells.• Compound VII may play role an alternative and non-cytotoxic α-amylase inhibitor for T2DM.

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Phytochemical profile, antioxidant, α-amylase inhibition, binding interaction and docking studies of Justicia carnea bioactive compounds with α-amylase

Cited by 33 publications

References 45 publications

Computational Analysis for Physicochemical Properties of Compounds in Senna auriculata Leaves Methanolic Extract to have Antidiabetic Potentials and their Molecular Interaction with α-amylase

Computational Analysis for Physicochemical Properties of Compounds in Senna auriculata Leaves Methanolic Extract to have Antidiabetic Potentials and their Molecular Interaction with α-amylase

Inhibition of phenolics on the in vitro digestion of noodles from the view of phenolics release

In vitro, in silico and Pharmaco-toxicological Efficiencies of some Triazole Derivatives on Inhibition of Digestive Enzyme Alpha-amylase

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