Antidiabetic bioactive compounds from Tetrastigma angustifolia (Roxb.) Deb and Oxalis debilis Kunth.: Validation of ethnomedicinal claim by in vitro and in silico studies

Junejo, Julfikar Ali; Zaman, Kamaruz; Rudrapal, Mithun; Çeli̇k, İsmail; Attah, Emmanuel Ifeanyi

doi:10.1016/j.sajb.2021.07.023

Cited by 30 publications

(18 citation statements)

References 45 publications

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“…SIB formed two conventional hydrogen bonds [ 34–37 ] with THR163, LEU167, six hydrophobic interactions with LEU122, ILE123, PHE170, PHE94, GLU95, ILE36, showed a binding energy −7.3 kcal/mol and an inhibition constant 16.17 µM with IL‐6 (Table 4, Figure 8C,D). Thalidomide formed two conventional hydrogen bonds with THR163, LEU167, one hydrophobic interaction with LEU 115, which showed binding energy of −7.4 kcal/mol and has an inhibition constant of 3.78 µM with IL‐6.…”

Section: Resultsmentioning

confidence: 99%

“…This suggests that SIBP possesses significant neuroprotective properties in ischemic animals. SIB formed two conventional hydrogen bonds [34][35][36][37] with THR163, LEU167, six hydrophobic interactions with LEU122, ILE123, PHE170, PHE94, GLU95, ILE36, showed a binding energy −7.3 kcal/mol and an inhibition constant 16.17 µM with IL-6 (Table 4, Molecular docking studies revealed that SIB formed stable hydrogen bonds with the active site residues of TNF-α (LEU120, GLY121, and LEU157) and IL-6 (LEU167, THR163, and ILE166). SIB formed acceptable interactions with TNF-α and IL-6 when compared to the marketed anti-inflammatory drug thalidomide.…”

Section: Histopathology Observationsmentioning

confidence: 99%

“…Molecular docking studies confirmed that SIB exhibited a high F I G U R E 7 (A) Hippocampus CA1 (×40 magnification) of (I) normal rats (black arrow = normal neuronal cells, stainless), (II) Sham rats (black arrow = normal neuronal cells, stainless), (III) CIR-injured rats (yellow arrow = necrotic neuronal cells are darkly stained, surrounded with halos (black arrow)), (IV) SIB-treated CIR-injured rats, and (V) SIBP-treated CIR-injured rats (black arrow = neuronal cells of hippocampus CA1 region are less scattered, stainless when compared with SIB-treated rats). (B) Cerebral cortex (×40 magnification) of (I) normal rats, [34][35][36][37][38][39] (II) Sham rats, (III) CIR-injured rats (necrotic neuronal cells are dark (red arrow), surrounded with halos (yellow arrow) and spongiosis (black arrow), (IV) SIB-treated CIR-injured rats, (V) SIBP-treated CIR-injured rats (no necrotic neuronal cells and no neuronal cells with halos in SIBP-treated rats when compared to SIB-treated rats and CIR-injured rats). CIR, cerebral ischemia-reperfusion; SIB, silybin; SIBP, silybin phytosome…”

Section: Acknowledgmentsmentioning

confidence: 99%

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Silybin phytosome attenuates cerebral ischemia‐reperfusion injury in rats by suppressing oxidative stress and reducing inflammatory response: In vivo and in silico approaches

Pasala

Uppara²,

Rudrapal

et al. 2022

J Biochem & Molecular Tox

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The present study was aimed to develop silybin phytosome (SIBP) and evaluate its effectiveness against cerebral ischemia-reperfusion (CIR) injury in rats. Initially, SIBP was prepared and characterized with Fourier transform-infrared spectroscopy, differential scanning calorimetry, and scanning electron microscopy. Drug loading and entrapment efficiency of SIBP were also calculated. High-performance liquid chromatography was used to carry out bioavailability studies of SIBP. Adult Wistar rats were divided randomly into five groups. The CIR injury was induced after 14 days of pretreatment by occlusion of bilateral common carotid arteries for 30 min followed by 4 h of reperfusion. Biochemical estimation, histopathological studies, and in silico studies were carried out. Bioavailability studies revealed that SIB concentration was increased to twofolds in SIBP-treated rats. SIBP treatment significantly increases superoxide dismutase and glutathione levels while it decreases monoaldehyde, tumor necrosis factor-α (TNF-α), and interleukin 6 (IL-6) levels in both the hippocampus and cortex of the SIBP-treated CIR-injured rats.Histopathological studies reveal SIBP treatment alleviates cortex cell death and arrangement of CA1 neurons in CIR-injured rats. In silico studies against proteins (TNF-α and IL-6) involved in cerebral ischemia revealed that silybin (SIB) exhibits strong binding interaction with the target proteins when compared to thalidomide which was used as the positive control. Phytosome increase SIB bioavailability and SIBP treatment showed promising results when compared to treatment with SIB only. Based on our study, we conclude that phytosome is a suitable drug delivery agent to the brain for SIB as SIBP treatment was able to provide neuroprotective action against CIR injury.

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Section: Resultsmentioning

confidence: 99%

Section: Histopathology Observationsmentioning

confidence: 99%

Section: Acknowledgmentsmentioning

confidence: 99%

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Silybin phytosome attenuates cerebral ischemia‐reperfusion injury in rats by suppressing oxidative stress and reducing inflammatory response: In vivo and in silico approaches

Pasala

Uppara²,

Rudrapal

et al. 2022

J Biochem & Molecular Tox

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“…Apart from co-morbidities like heart disease or stroke, chronic complications may develop in diabetes such as diabetic retinopathy affecting eyes cause blindness, nephropathy altered renal functions, and neuropathy causing nerve damage and numbness/paralysis ( Rizvi and Zaid, 2001 ; Rizvi and Zaid 2005 ; Junejo et al, 2017 ; Junejo et al, 2018 ; Junejo et al, 2020a ; Junejo et al, 2020b ; Hussain et al, 2021 ; Junejo et al, 2021 ). Apigenin derivative possesses strong antidiabetic activity extending protection against the variations throughout OS in diabetes ( Junejo et al, 2021 ). Quercetin decreases lipid peroxidation and inhibits cellular oxidation in diabetes ( Pandey and Rizvi, 2009 ).…”

Section: Polyphenols and Their Protective Effects Against Human Diseasesmentioning

confidence: 99%

Dietary Polyphenols and Their Role in Oxidative Stress-Induced Human Diseases: Insights Into Protective Effects, Antioxidant Potentials and Mechanism(s) of Action

Rudrapal¹,

Khairnar²,

et al. 2022

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Dietary polyphenols including phenolic acids, flavonoids, catechins, tannins, lignans, stilbenes, and anthocyanidins are widely found in grains, cereals, pulses, vegetables, spices, fruits, chocolates, and beverages like fruit juices, tea, coffee and wine. In recent years, dietary polyphenols have gained significant interest among researchers due to their potential chemopreventive/protective functions in the maintenance of human health and diseases. It is believed that dietary polyphenols/flavonoids exert powerful antioxidant action for protection against reactive oxygen species (ROS)/cellular oxidative stress (OS) towards the prevention of OS-related pathological conditions or diseases. Pre-clinical and clinical evidence strongly suggest that long term consumption of diets rich in polyphenols offer protection against the development of various chronic diseases such as neurodegenerative diseases, cardiovascular diseases (CVDs), cancer, diabetes, inflammatory disorders and infectious illness. Increased intake of foods containing polyphenols (for example, quercetin, epigallocatechin-3-gallate, resveratrol, cyanidin etc.) has been claimed to reduce the extent of a majority of chronic oxidative cellular damage, DNA damage, tissue inflammations, viral/bacterial infections, and neurodegenerative diseases. It has been suggested that the antioxidant activity of dietary polyphenols plays a pivotal role in the prevention of OS-induced human diseases. In this narrative review, the biological/pharmacological significance of dietary polyphenols in the prevention of and/or protection against OS-induced major human diseases such as cancers, neurodegenerative diseases, CVDs, diabetes mellitus, cancer, inflammatory disorders and infectious diseases have been delineated. This review specifically focuses a current understanding on the dietary sources of polyphenols and their protective effects including mechanisms of action against various major human diseases.

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“…7 a, c, e, the protein RMSD trajectory scale is given on the left side while the ligand RMSD trajectory scale is given on the right side of each Y -axis plot. For small globular proteins, RMSD fluctuations between the range of 1 to 3 Å are acceptable [ 70 ]. The ligand RMSD determines the stability of the original docked ligand at the active binding site of the protein.…”

Section: Resultsmentioning

confidence: 99%

Antiviral phytocompounds “ellagic acid” and “(+)-sesamin” of Bridelia retusa identified as potential inhibitors of SARS-CoV-2 3CL pro using extensive molecular docking, molecular dynamics simulation studies, binding free energy calculations, and bioactivity prediction

et al. 2022

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Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has infected billions and has killed millions to date. Studies are being carried out to find therapeutic molecules that can potentially inhibit the replication of SARS-CoV-2. 3-chymotrypsin-like protease (3CL pro) involved in the polyprotein cleavage process is believed to be the key target for viral replication, and hence is an attractive target for the discovery of antiviral molecules. In the present study, we aimed to identify natural phytocompounds from Bridelia retusa as potential inhibitors of SARS-CoV-2 3CL pro (PDB ID: 6M2N) using in silico techniques. Molecular docking studies conducted with three different tools in triplicates revealed that ellagic acid (BR6) and (+)-sesamin (BR13) has better binding affinity than the co-crystal inhibitor “3WL” of 6M2N. BR6 and BR13 were found to have a high LD 50 value with good bioavailability. 3WL, BR6, and BR13 bind to the same active binding site and interacted with the HIS41-CYS145 catalytic dyad including other crucial amino acids. Molecular dynamics simulation studies revealed stability of protein–ligand complexes as evidenced from root-mean-square deviations, root-mean-square fluctuations (RMSF), protein secondary structure elements, ligand-RMSF, protein–ligand contacts, ligand torsions, and ligand properties. BR6 (−22.3064 kcal/mol) and BR13 (−19.1274 kcal/mol) showed a low binding free energy value. The Bayesian statistical model revealed BR6 and BR13 as better protease inhibitors than 3WL. Moreover, BR6 and BR13 had already been reported to elicit antiviral activities. Therefore, we conclude that ellagic acid and (+)-sesamin as natural antiviral phytocompounds with inhibitory potential against SARS-CoV-2 3CL pro. Supplementary information The online version contains supplementary material available at 10.1007/s11224-022-01959-3.

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Antidiabetic bioactive compounds from Tetrastigma angustifolia (Roxb.) Deb and Oxalis debilis Kunth.: Validation of ethnomedicinal claim by in vitro and in silico studies

Cited by 30 publications

References 45 publications

Silybin phytosome attenuates cerebral ischemia‐reperfusion injury in rats by suppressing oxidative stress and reducing inflammatory response: In vivo and in silico approaches

Silybin phytosome attenuates cerebral ischemia‐reperfusion injury in rats by suppressing oxidative stress and reducing inflammatory response: In vivo and in silico approaches

Dietary Polyphenols and Their Role in Oxidative Stress-Induced Human Diseases: Insights Into Protective Effects, Antioxidant Potentials and Mechanism(s) of Action

Antiviral phytocompounds “ellagic acid” and “(+)-sesamin” of Bridelia retusa identified as potential inhibitors of SARS-CoV-2 3CL pro using extensive molecular docking, molecular dynamics simulation studies, binding free energy calculations, and bioactivity prediction

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