Inhibitory and in silico molecular docking of Xeroderris stuhlmannii (Taub.) Mendonca &amp; E.P. Sousa phytochemical compounds on human α-glucosidases

Nyathi, Brilliant; Bvunzawabaya, Jonathan Tatenda; Mudawarima, Chido Venissa P; Manzombe, Emily; Tsotsoro, Kudakwashe; Selemani, Major A.; Munyuki, Gadzikano; Rwere, Freeborn

doi:10.1016/j.jep.2023.116501

Cited by 4 publications

(2 citation statements)

References 37 publications

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“…Molecular docking is an important in silico method utilized in the discovery of drugs to virtually screen many compounds in virtual libraries comprising millions of molecular structures with diverse drug targets of known three-dimensional structures. Molecular modeling method provides insights into the ligand’s binding affinity with the target’s active binding site, adopting a variety of binding modes . In silico computational studies were utilized to show the antioxidant property of phytochemicals against three enzymes: SOD, CAT, and GSH .…”

Section: Discussionmentioning

confidence: 98%

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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Section: Discussionmentioning

confidence: 98%

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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“…Molecular docking is one of the most widely used virtual screening methods to predict the binding affinity of ligands to proteins and the structure of protein-ligand complexes [25][26][27]. Molecular docking plays an important role in high-throughput screening and greatly improves the success rate of new drug discovery and development projects in the fields of pharmacy, pharmacology, and biochemistry [28,29].…”

Section: Introductionmentioning

confidence: 99%

Rapid screening and isolation of 5‐lipoxygenase inhibitors in Inonotus obliquus and mechanism of action in the treatment of asthma

Yun,

Liu,

Hou

et al. 2024

J of Separation Science

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Accurate screening and targeted preparative isolation of active substances in natural medicines have long been two technical challenges in natural medicine research. This study outlines a new approach to improve the efficiency of natural product preparation, focusing on rapidly and accurately screening potential active ingredients in Inonotus obliquus as well as efficiently preparing 5‐lipoxidase (5‐LOX) inhibitors, to provide new ideas for the treatment of asthma with Inonotus obliquus. First, we used ultrafiltration (UF) mass spectrometry to screen for three potential inhibitors of 5‐LOX in Inonotus obliquus. Subsequently, the inhibitory effect of the active ingredients screened in the UF assay on 5‐LOX was verified using the molecular docking technique, and the potential role of the active compounds in Inonotus obliquus for the treatment of asthma was analyzed by network pharmacology. Finally, based on the above activity screening guidelines, we used semi‐preparative liquid chromatography and consecutive high‐speed countercurrent chromatography to isolate three high‐purity 5‐LOX inhibitors such as betulin, lanosterol, and quercetin. Obviously, through the above approach, we have seamlessly combined rapid discovery, screening, and centralized preparation of the active ingredient with molecular‐level interactions between the active ingredient and the protease.

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Marine brown algae (Sargassum wightii) derived 9-hydroxyhexadecanoic acid: A promising inhibitor of α-amylase and α-glucosidase with mechanistic insights from molecular docking and its non-target toxicity analysis

Paramasivam,

Meyyazhagan,

Thiyagarajulu

et al. 2023

South African Journal of Botany

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Inhibitory and in silico molecular docking of Xeroderris stuhlmannii (Taub.) Mendonca & E.P. Sousa phytochemical compounds on human α-glucosidases

Cited by 4 publications

References 37 publications

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

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

Rapid screening and isolation of 5‐lipoxygenase inhibitors in Inonotus obliquus and mechanism of action in the treatment of asthma

Marine brown algae (Sargassum wightii) derived 9-hydroxyhexadecanoic acid: A promising inhibitor of α-amylase and α-glucosidase with mechanistic insights from molecular docking and its non-target toxicity analysis

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