Metabolomic profile, anti-trypanosomal potential and molecular docking studies of
            <i>Thunbergia grandifolia</i>

El-Nashar, Heba A. S.; Sayed, Ahmed M.; El-Sherief, Hany A.M.; Rateb, Mostafa E.; Akil, Lina; Khadra, Ibrahim; Majrashi, Taghreed A.; Al-Rashood, Sara T.; Binjubair, Faizah A.; Hassab, Mahmoud A. El; Eldehna, Wagdy M.; Abdelmohsen, Usama Ramadan; Mostafa, Nada M.

doi:10.1080/14756366.2023.2199950

Cited by 20 publications

(5 citation statements)

References 52 publications

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“…Molecular docking has been indispensable in recent researches, to display binding affinities of bioactive molecules in the target enzymes and to validate their proposed mechanism of bioactivities 40 , 41 . As shown in Figure 3 , eucalyptol revealed hydrogen bonding with ThR A:41 amino acid moiety present in the active site of elastase enzyme, in addition to two alkyl and Pi-alkyl interactions with HIS A:57 and CYS A:42 as well as van der Waals interactions with CYS A:58, SER A:195, GLY A:193 and GLN A:192 amino acids.…”

Section: Resultsmentioning

confidence: 99%

Chemical composition, seasonal variation and antiaging activities of essential oil from Callistemon subulatus leaves growing in Egypt

Rabie,

El-Nashar,

Majrashi

et al. 2023

Journal of Enzyme Inhibition and Medicinal Chemistry

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Callistemon is an aromatic genus of flowering plants belonging to family Myrtaceae. The essential oils of C. subulatus leaves were collected in four seasons and analyzed using GC/MS. The oils demonstrated monoterpenes as the predominant class. Eucalyptol was the main component in all seasons; summer (66.87%), autumn (58.33%), winter (46.74%) and spring (44.63%), followed by α -pinene; spring (31.41%), winter (28.69%), summer (26.34%) and autumn (24.68%). Winter oil, the highest yield (0.53 mL/100g), was further investigated for its inhibitory activity against enzymes associated with ageing; elastase and acetylcholinesterase. It remarkably inhibited elastase and acetylcholinesterase with IC 50 values of 1.05 and 0.20 µg/ml, respectively. A molecular docking study was conducted for the major oil components on the active sites of target enzymes. Eucalyptol revealed the best binding affinity for both enzymes. C. subualtus oil could be used as supplement for management of ageing disorders like skin wrinkles and dementia.

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Section: Resultsmentioning

confidence: 99%

Chemical composition, seasonal variation and antiaging activities of essential oil from Callistemon subulatus leaves growing in Egypt

Rabie,

El-Nashar,

Majrashi

et al. 2023

Journal of Enzyme Inhibition and Medicinal Chemistry

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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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“…Recently, the herbal remedies have been recognized as alternative medical treatments for managing primary healthcare among 80% of the world’s populations, especially in low- and medium-income countries ( El-Nashar et al, 2021 ; El-Shawi et al, 2023 ). It is due to the fact that most often synthetic drugs result in many unavoidable adverse events, grow resistance (e.g., antibiotics) and tolerance (e.g., narcotic drugs) due to repeated uses, and thereby reduce safety and efficacy ( Ishaq et al, 2022 ; El-Nashar et al, 2023b ; Younis et al, 2023 ).…”

Section: Introductionmentioning

confidence: 99%

Phytochemical analysis and biological investigation of Cheilanthes tenuifolia (Burm.f.) Swartz

Juhi,

El-Nashar,

Al Faruq

et al. 2024

Front. Pharmacol.

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Introduction:Cheilanthes tenuifolia is an evergreen ornamental small fern, belonging to the family Pteridaceae, that grows in warm and rocky regions worldwide. Many species of Cheilanthes genus are evidently endowed with important phytochemicals and bioactivities. This study aimed to perform a preliminary phytochemical analysis of Cheilanthes tenuifolia leaves alongside an evaluation of free radical scavenging, anti-inflammatory, antimicrobial, and clot lysis activities of extract fractions.Materials and methods: A preliminary phytochemical analysis was done after fractionation of ethanolic extract (ECT) with n-hexane (HCT) and chloroform (CCT). Then, 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical scavenging, egg albumin and RBC membrane stabilization tests, disc diffusion, and human blood clot lysis assays were performed.Results: Phytochemical investigations suggested that the plant is rich in alkaloids, glycosides, tannins, and flavonoids. All obtained fractions exhibited concentration-dependent radical scavenging, inhibition of egg protein denaturation and RBC membrane lysis capacities. Except for antifungal tests, ECT exhibited better DPPH radical scavenging, anti-inflammatory, antibacterial, and clot lysis capacities than HCT and CCT fractions. However, all fractions exhibited a mild anti-inflammatory activity.Conclusion:C. tenuifolia might be a good source of antioxidant, anti-microbial, and anti-atherothrombotic agents. Further studies are required to isolate and characterize the active principles liable for each bioactivity, along with possible molecular interactions.

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Metabolomic profile, anti-trypanosomal potential and molecular docking studies of Thunbergia grandifolia

Cited by 20 publications

References 52 publications

Chemical composition, seasonal variation and antiaging activities of essential oil from Callistemon subulatus leaves growing in Egypt

Chemical composition, seasonal variation and antiaging activities of essential oil from Callistemon subulatus leaves growing in Egypt

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

Phytochemical analysis and biological investigation of Cheilanthes tenuifolia (Burm.f.) Swartz

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