In silico prediction of phytoconstituents from Ehretia laevis targeting TNF-α in arthritis

Yende, Subhash R.; Shah, Sapan; Arora, Sumit; Moharir, Keshav S.; Lohiya, Govind K.

doi:10.1016/j.dcmed.2021.09.003

Cited by 11 publications

(6 citation statements)

References 53 publications

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“…It inhibited both pro-inflammatory cytokines and oxidant enzymes. Early reports suggested that the compounds presenting inhibitory potential with iNOS, TNF-α, IL-6, and TGF1-β had decent anti-inflammatory activity [ 32 , 33 ].…”

Section: Discussionmentioning

confidence: 99%

Spasmolytic and Uroprotective Effects of Apigenin by Downregulation of TGF-β and iNOS Pathways and Upregulation of Antioxidant Mechanisms: In Vitro and In Silico Analysis

et al. 2023

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Apigenin is a phytochemical obtained from Chamomilla recutita. Its role in interstitial cystitis is not yet known. The present study is aimed at understanding the uroprotective and spasmolytic effects of apigenin in cyclophosphamide-induced interstitial cystitis. The uroprotective role of apigenin was analyzed by qRT-PCR, macroscopic analysis, Evans blue dye leakage, histological evaluation, and molecular docking. The spasmolytic response was measured by adding cumulative concentrations of apigenin to isolated bladder tissue pre-contracted with KCl (80 mM) and carbachol (10−9–10−4) on non-incubated and pre-incubated tissues with atropine, 4DAMP, methoctramine, glibenclamide, barium chloride, nifedipine, indomethacin, and propranolol. Apigenin inhibited pro-inflammatory cytokines (IL-6, TNF-α and TGF 1-β) and oxidant enzymes (iNOS) while increasing antioxidant enzymes (SOD, CAT, and GSH) in CYP-treated groups compared to the control. Apigenin restored normal tissue of the bladder by decreasing pain, edema, and hemorrhage. Molecular docking further confirmed the antioxidant and anti-inflammatory properties of apigenin. Apigenin produced relaxation against carbachol-mediated contractions, probably via blockade of M3 receptors, KATP channels, L-type calcium channels, and prostaglandin inhibition. While the blockade of M2 receptors, KIR channels, and β-adrenergic receptors did not contribute to an apigenin-induced spasmolytic effect, apigenin presented as a possible spasmolytic and uroprotective agent with anti-inflammatory, antioxidant effects by attenuating TGF-β/iNOS-related tissue damage and bladder muscle overactivity. Thus, it is a potential agent likely to be used in treatment of interstitial cystitis.

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Section: Discussionmentioning

confidence: 99%

Spasmolytic and Uroprotective Effects of Apigenin by Downregulation of TGF-β and iNOS Pathways and Upregulation of Antioxidant Mechanisms: In Vitro and In Silico Analysis

et al. 2023

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“…It inhibits oxidant enzymes and proinflammatory cytokines. It was reported that compounds that show an inhibitory potential with iNOS, TNF-α, IL-6, and TGF 1-β had good anti-inflammatory potential. − …”

Section: Discussionmentioning

confidence: 99%

Caftaric Acid Ameliorates Oxidative Stress, Inflammation, and Bladder Overactivity in Rats Having Interstitial Cystitis: An In Silico Study

et al. 2023

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Interstitial cystitis (IC) is the principal unwanted effect associated with the use of cyclophosphamide (CYP). It results in increased oxidative stress, overexpression of proinflammatory cytokines, and bladder overactivity. Patients receiving CYP treatment had severely depreciated quality of life, as the treatment available is not safe and effective. The goal of this study was to assess the protective effect of caftaric acid in CYP-induced IC. IC was induced in female Sprague Dawley by injecting CYP (150 mg/kg, i.p.). In the present study, oral administration of caftaric acid (20, 40, and 60 mg/kg) significantly decreased inflammation. Caftaric acid significantly increased SOD (93%), CAT (92%), and GSH (90%) while decreased iNOS (97%), IL-6 (90%), TGF 1-β (83%), and TNF-α (96%) compared to the diseased. DPPH assay showed the antioxidant capacity comparable to ascorbic acid. Molecular docking of caftaric acid with selected protein targets further confirmed its antioxidant and anti-inflammatory activities. The cyclophosphamide-induced bladder overactivity had been decreased possibly through the inhibition of M3 receptors, ATP-sensitive potassium channels, calcium channels, and COX enzyme by caftaric acid. Therefore, our findings demonstrate that caftaric acid has a considerable protective role against CYP-induced IC by decreasing the oxidative stress, inflammation, and bladder smooth muscle hyperexcitability. Thus, caftaric acid signifies a likely adjuvant agent in CYP-based chemotherapy treatments.

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“…The binding affinity of the standard (lenvatinib mesylate) for 3A99 is -3.5 kcal/mol. (19) In addition, an analysis of the interactions of the 3A99 protein complex and ligand lenvatinib mesylate was performed, which showed that the ligand molecule is oriented due to one unfavorable donor-donor with GLY 50(A) amino acid, one Pi-alkyl with LEU 174(A), six alkyl interaction with LEU 44(A), ALA 65(A), ARG 122(A), ILE 185(A), LYS 67(A) and LEU 43(A), two conventional hydrogen bonds with VAL 52(A) and GLY 47(A) and nine Van der Waals interactions with amino acid residues SER 51(A), GLY 45(A), ASP 128(A), VAL 126(A), LEU 120(A), ASP 186(A), SER 46(A), GLY 48(A), and PHE 49(A) were also found.(Fig. 2)…”

Section: Table 1: Binding Interaction Of Ligands From Phyllanthus Nir...mentioning

confidence: 99%

In-Silico Prediction of Phytoconstituents from Phyllanthus niruri for Anticancer Activity against Prostate Cancer Targeting PIM-1 Kinase

Motghare¹,

Katolkar²,

Lichade³

et al. 2023

IJAM

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Objective: Lung cancer, commonly referred to as lung carcinoma, is a malignant tumour of the lung that is characterised by unchecked cell proliferation in lung tissues.Oncemore, medicinal plants are being researched for the treatment of lung cancer. Prototypical compounds found in medicinal plants have been the source of many conventional medications. In-silico testing of Phyllanthus niruri (L.) Lour. phytoconstituents for anticancer efficacy was a part of our investigation. Design: Utilizing Discovery studio, molecular docking is done to assess the pattern of interaction between the phytoconstituents from the Phyllanthus niruri plant and the crystal structure of the anticancer proteins (PDB ID: 3A99). Later, SwissADME and pkCSM were used to screen for toxicity as well as the pharmacokinetic profile. Results: The docked results suggest that luteolin (-8.3 kcal/mol), and caffeic acid (-6.6 kcal/mol), for 3A99 macromolecule has best binding affinity towards PIM-1 kinase for anticancer activity on lungs as compared to the standard drug lenvatinib mesylate (-3.5 kcal/mol). Furthermore, pharmacokinetics and toxicity parameters were within acceptable limits according to ADMET studies. Conclusion: Results from the binding potential of phytoconstituents aimed at anticancer activity were encouraging. It promotes the usage of Phyllanthus niruri and offers crucial details on pharmaceutical research and clinical care.

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In silico prediction of phytoconstituents from Ehretia laevis targeting TNF-α in arthritis

Cited by 11 publications

References 53 publications

Spasmolytic and Uroprotective Effects of Apigenin by Downregulation of TGF-β and iNOS Pathways and Upregulation of Antioxidant Mechanisms: In Vitro and In Silico Analysis

Spasmolytic and Uroprotective Effects of Apigenin by Downregulation of TGF-β and iNOS Pathways and Upregulation of Antioxidant Mechanisms: In Vitro and In Silico Analysis

Caftaric Acid Ameliorates Oxidative Stress, Inflammation, and Bladder Overactivity in Rats Having Interstitial Cystitis: An In Silico Study

In-Silico Prediction of Phytoconstituents from Phyllanthus niruri for Anticancer Activity against Prostate Cancer Targeting PIM-1 Kinase

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