Molecular docking and in vivo immunomodulatory activity of Albizia procera bark on doxorubicin induced immunosuppressive rats

Kumar, Praveen; Reddy, L.S.S. Varaprasad; Netala, Silvia; Reddy, Y. Dasthagiri; Sampath, Aruna; Dorababu, N.; Mulukuri, N. V. L. Sirisha; Kumar, KT. Sunil; Chandana, M. Sri; Chetty, C. Madhusudhana; Bendale, Atul R.; Rudrapal, Mithun

doi:10.1016/j.jksus.2022.101828

Cited by 14 publications

(8 citation statements)

References 49 publications

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“…The structure of α-amylase (PDB ID:4W93), α-glycosidase (PDB ID:3A4A), cyclooxygenase (PDB ID:5F1A), lipoxygenase (PDB ID:6N2W), HIV protease (PDB ID: 5KR0), and epidermal growth factor receptor (PDB ID:1IVO) were retrieved from the database (https://www.rcsb.org/) (46). Pre-processing of proteins for removal of side chains, identification of the active site, removal of heteroatoms, removal of water and addition of hydrogen atoms was carried out (43,(47)(48)(49) . Results and discussion…”

Section: In Silico Studiesmentioning

confidence: 99%

Valorization of Adhatoda vasica leaves: Extraction, in vitro analyses and in silico approaches

et al. 2023

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Adhatoda vasica (also called Vasaka) is a traditional medicinal herb used traditionally for the relief of cough, asthma, nasal congestion, bronchial inflammation, upper respiratory infections, bleeding disorders, skin diseases, leprosy, tuberculosis, diabetes, allergic conditions, rheumatism, tumor, and many more diseases. The present study aims to investigate the biological activities of vasicine, a potent alkaloid from A. vasica with different biological/ pharmacological assays and in silico techniques. Vasicine showed antimicrobial activity as evidenced fromthe colony-forming unit assay. It showed antioxidant activity in ABTS scavenging assay (IC50 = 11.5 μg/ml), ferric reducing power assay (IC50 = 15 μg/ml), DPPH radical scavenging assay (IC50 = 18.2 μg/ml), hydroxyl radical scavenging assay (IC50 = 22 μg/ml), and hydrogen peroxide assay (IC50 = 27.8 μg/ml). It also showed anti-inflammatory activity in proteinase inhibitory assay (IC50 = 76 μg/ml), BSA method (IC50 = 51.7 μg/ml), egg albumin method (IC50 = 53.2 μg/ml), and lipooxygenase inhibition assay (IC50 = 76 μg/ml). Vasicine showed antidiabetic activity in α-amylase inhibition assay (IC50 = 47.6 μg/ml), α-glucosidase inhibition assay (IC50 = 49.68 μg/ml), and non-enzymatic glycosylation of hemoglobin assay. It showed antiviral activity against HIV-protease (IC50 = 38.5 μg/ml). Vasicine also showed anticancer activity against lung cancer cells (IC50 = 46.5 μg/ml) and human fibroblast cells (IC50 = 82.5 μg/ml). In silico studies revealed that similar to the native ligands, vasicine also showed a low binding energy, i.e., good binding affinity for the active binding sites and interacted with α-amylase (-6.7 kcal/mol), α-glucosidase (-7.6 kcal/mol), cyclooxygenase (-7.4 kcal/mol), epidermal growth factor receptor (-6.4 kcal/mol), lipooxygenase (-6.9 kcal/mol), and HIV-protease (-6.4 kcal/mol). The present study ascertains the potential of vasicine as a bioactive compound isolated from A. vasica having therapeutic usefulness in many human diseases.

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Section: In Silico Studiesmentioning

confidence: 99%

Valorization of Adhatoda vasica leaves: Extraction, in vitro analyses and in silico approaches

et al. 2023

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“…EGCG targeting Arg-1/iNOS/NOX2/NF-κB/STAT3 signaling pathway has also been demonstrated in detail, and its activation can enhance immune function ( 136 ). Molecular docking experiments proved that catechin has high affinity hydrogen binding ability with NF-κB p52 and TNF-α active site, but has no H-binding effect with anti-inflammatory factor IL 10 ( 142 ). Interestingly, EGCG may inhibit the ERK/JUK pathway rather than the p38 MAPK pathway by inhibiting the AP-1 in stimulated human T-cells.…”

Section: Anticarcinogenic Mechanism Of Tea Catechinsmentioning

confidence: 99%

“…It has also been proved that tea polyphenols could reduce the destruction of the keratinocyte tight junction barrier induced by TNF-α ( 145 ). Tea catechins could significantly reduce the expression of TNF-α ( 142 , 143 , 146 ). Chemokines are also a kind of cytokines related to immune cell metastasis.…”

Section: Anticarcinogenic Mechanism Of Tea Catechinsmentioning

confidence: 99%

Anticarcinogenic potentials of tea catechins

Liu²,

Dong³

et al. 2022

Front. Nutr.

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Catechins are a cluster of polyphenolic bioactive components in green tea. Anticarcinogenic effects of tea catechins have been reported since the 1980s, but it has been controversial. The present paper reviews the advances in studies on the anticarcinogenic activities of tea and catechins, including epidemiological evidence and anticarcinogenic mechanism. Tea catechins showed antagonistic effects on many cancers, such as gynecological cancers, digestive tract cancers, incident glioma, liver and gallbladder cancers, lung cancer, etc. The mechanism underlying the anticarcinogenic effects of catechins involves in inhibiting the proliferation and growth of cancer cells, scavenging free radicals, suppressing metastasis of cancer cells, improving immunity, interacting with other anticancer drugs, and regulating signaling pathways. The inconsistent results and their causes are also discussed in this paper.

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“…These effects are due to milk thistle's antioxidant and free radical-scavenging properties. [4] Silybin is the main constituent and bioactive compound with various pharmacological properties, antineoplastic, Alzheimer's disease, inflammation and dyslipidemia, treatment of rosacea, anti-obese, neuroprotective and cardioprotective effect on H9c2 cardiac cells.…”

Section: Introductionmentioning

confidence: 99%

Investigation of Cardioprotective Activity of Silybin: Network Pharmacology, Molecular Docking, and In Vivo Studies

Kumar Pasala,

Donakonda,

Dintakurthi

et al. 2023

ChemistrySelect

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The abundant health benefits of silybin are known to benefit people with myocardial infarction (MI). However, their mechanisms of action are not precise. To address this problem, network pharmacology was used to identify the various components that can be utilized to treat this condition, and an in vivo study was conducted to evaluate the cardioprotective effect in MI rats. Genes associated with silybin and MI targets were extracted, and overlapping genes between silybin‐associated genes and MI targets were identified using Venn diagrams. Using Cytoscape, we built, visualized, and analyzed a network of compounds and genes with pathways. Protein‐protein interaction network (PPI), gene ontology (GO) function enrichment, and Kyoto Encyclopedia of Genes, and Genomes (KEGG) pathway enrichment analyses of the core targets were performed to predict its mechanism. A molecular docking study assessed the affinity between silybin and the top three genes. ECG pattern, serum CK‐MB, LDH, serum and heart tissue antioxidants, SOD and catalase in isoproterenol‐induced MI rats were used to test the cardioprotective effect of silybin. Silybin‐related genes (114) and MI‐related genes (1800) were identified, and 74 genes overlapped, in which the degrees of AKT1, TNF‐α and IL‐6 were higher than those of other targets are the disease target precisely. The enrichment of the gene set‐based indicated that the PI3K‐Akt, TNF‐α, IL‐17, VEGF, and HIF‐1 signaling pathways were significantly involved in the mechanisms of silybin against MI. The QRS complex of the ECG of silybin‐treated MI rats was restored to normal ECG and significantly increased serum (p<0.0001***) and heart tissue (p<0.0001***) SOD and serum (p<0.001**) and heart tissue (p<0.001**) catalase compared to MI rats. This study embodies the complex network relationship of multi‐target and multiple pathways of silybin in the treatment of MI and provides a novel method for further research on the mechanism of silybin. It has been suggested that silybin alleviates the symptoms of MI by improving antioxidant levels through the PI3K‐Akt/HIF‐1 pathway.

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Molecular docking and in vivo immunomodulatory activity of Albizia procera bark on doxorubicin induced immunosuppressive rats

Cited by 14 publications

References 49 publications

Valorization of Adhatoda vasica leaves: Extraction, in vitro analyses and in silico approaches

Valorization of Adhatoda vasica leaves: Extraction, in vitro analyses and in silico approaches

Anticarcinogenic potentials of tea catechins

Investigation of Cardioprotective Activity of Silybin: Network Pharmacology, Molecular Docking, and In Vivo Studies

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