In silico Evaluation of Selected Compounds from Bergenia ciliata (Haw.) Sternb against Molecular Targets of Breast Cancer

Spriha, Sabiha Enam; Rahman, Shibley

doi:10.5530/ijper.56.1s.49

Cited by 7 publications

(7 citation statements)

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“…Using molecular docking simulation and an in silico absorption, distribution, metabolism, excretion, and toxicity (ADMET) approach, Spriha et al [ 42 ] in their recent investigation aimed to identify some selected agents isolated from the multipotent plant Bergenia ciliate able to inhibit molecular targets involved in breast cancer, including PR (progesterone receptor), ER-α (estrogen receptor-α), EGFR (epidermal growth factor receptor), and HER2 (human epidermal growth factor receptor 2). Among the fifteen components analyzed, the results obtained from the molecular docking showed that stigmasterol has stronger binding affinities −9.4, −9.4, −10, and −8.8 kcal/mol towards ER-α, PR, HER2, and EGFR, respectively.…”

Section: Anticancer Propertiesmentioning

confidence: 99%

“…In addition, in silico ADMET properties revealed that stigmasterol was identified as a substrate for P-glycoprotein and CYP3A4. It demonstrated high permeability for human intestinal absorption and Caco-2 cells, as well as high blood–brain barrier permeability, and showed no carcinogenicity [ 42 ]. Based on these data, stigmasterol showed significant properties to be an excellent compound in the search for new multi-targeted drugs to prevent breast cancer.…”

Section: Anticancer Propertiesmentioning

confidence: 99%

“…Moreover, recent findings on stigmasterol-rich extract assessed antitumor cell proliferation through antiviral activities, particularly against HPV encountered in 30% of cervical cancer [ 7 , 39 , 40 ]. ADMET in silico properties revealed high permeability for human intestinal stigmasterol and the blood–brain barrier; moreover, high target protein binding stability (in vitro and in vivo) showed low toxicity of this phytosterol [ 38 , 40 , 41 , 42 ].…”

Section: Introductionmentioning

confidence: 99%

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Health Benefits and Pharmacological Properties of Stigmasterol

et al. 2022

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Stigmasterol is an unsaturated phytosterol belonging to the class of tetracyclic triterpenes. It is one of the most common plant sterols, found in a variety of natural sources, including vegetable fats or oils from many plants. Currently, stigmasterol has been examined via in vitro and in vivo assays and molecular docking for its various biological activities on different metabolic disorders. The findings indicate potent pharmacological effects such as anticancer, anti-osteoarthritis, anti-inflammatory, anti-diabetic, immunomodulatory, antiparasitic, antifungal, antibacterial, antioxidant, and neuroprotective properties. Indeed, stigmasterol from plants and algae is a promising molecule in the development of drugs for cancer therapy by triggering intracellular signaling pathways in numerous cancers. It acts on the Akt/mTOR and JAK/STAT pathways in ovarian and gastric cancers. In addition, stigmasterol markedly disrupted angiogenesis in human cholangiocarcinoma by tumor necrosis factor-α (TNF-α) and vascular endothelial growth factor receptor-2 (VEGFR-2) signaling down-regulation. The association of stigmasterol and sorafenib promoted caspase-3 activity and down-regulated levels of the anti-apoptotic protein Bcl-2 in breast cancer. Antioxidant activities ensuring lipid peroxidation and DNA damage lowering conferred to stigmasterol chemoprotective activities in skin cancer. Reactive oxygen species (ROS) regulation also contributes to the neuroprotective effects of stigmasterol, as well as dopamine depletion and acetylcholinesterase inhibition. The anti-inflammatory properties of phytosterols involve the production of anti-inflammatory cytokines, the decrease in inflammatory mediator release, and the inhibition of inducible nitric oxide synthase (iNOS) and cyclooxygenase-2 (COX-2). Stigmasterol exerts anti-diabetic effects by reducing fasting glucose, serum insulin levels, and oral glucose tolerance. Other findings showed the antiparasitic activities of this molecule against certain strains of parasites such as Trypanosoma congolense (in vivo) and on promastigotes and amastigotes of the Leishmania major (in vitro). Some stigmasterol-rich plants were able to inhibit Candida albicans, virusei, and tropicalis at low doses. Accordingly, this review outlines key insights into the pharmacological abilities of stigmasterol and the specific mechanisms of action underlying some of these effects. Additionally, further investigation regarding pharmacodynamics, pharmacokinetics, and toxicology is recommended.

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Section: Anticancer Propertiesmentioning

confidence: 99%

Section: Anticancer Propertiesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Health Benefits and Pharmacological Properties of Stigmasterol

et al. 2022

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“…Docking was performed using AutoDock 4.2. version. 27 AutoDock method combines energy evaluation through precalculated grids of affinity potential employing various search algorithms to find the suitable binding position for a ligand on a given protein (human PCYT). All rotatable bonds (rb) in the selected ligands were kept free to allow for flexible docking.…”

Section: Docking Studiesmentioning

confidence: 99%

Identification of novel inhibitor against human phosphoethanolamine cytidylyltransferase from phytochemicals of Citrus sinensis peel extract by in vitro and in silico approach

Victor¹,

Narayanaswamy²,

Kadry³

et al. 2023

Biotech and App Biochem

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Kidney stone is a major global menace that demands research on nonsurgical treatment involving biological compounds for the benefit of the patients. Among the biological extracts, citric acid is traditionally used to dissolve kidney stones. The current research focuses on evaluating the in vitro anti‐urolithiatic activity and in silico study of ethanolic extract of Citrus sinensis (ECS) peel against c: phosphoethanolamine cytidylyltransferase (PCYT). The diuretic activity was evaluated using in vitro model against the synthesized calcium oxalate crystals and cytotoxicity study in Madin–Darby canine kidney cell lines. The phytochemicals were identified using gas chromatography–mass spectroscopy. The interaction mechanism was studied using computational docking studies to confirm their involvement in the dissolution of calcium oxalate kidney stones. Further molecular properties, drug‐likeness, ADME (absorption, distribution, metabolism, and excretion), and toxicity analysis were followed for the ligands using software tools. 5‐Hydroxymethylfurfural, 2,4‐di‐tert‐butylphenol, 2‐methoxy‐4‐vinylphenol, 6‐octen‐1‐ol, 3,7‐dimethyl‐, acetate (citronellyl acetate), 3′,5′‐dimethoxyacetophenone, and ethyl alpha‐d‐glucopyranoside showed good binding affinities against PCYT. Moreover, the docking studies showed the ligand 3′,5′‐dimethoxyacetophenone has the highest binding energy (−6.68 kcal/mol) for human CTP. The present investigation concludes that these compounds of C. sinensis peel extract compounds are responsible as novel inhibitors against human CTP and extend their use in the pharmaceutical drug development process.

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“…27 Docking protocol validation procedure was executed by re-docking the respective native ligands in the binding sites of the proteins. 28 The target proteinligand docking was accomplished using AutoDock Vina (version 1.1.2). 29 In docking simulation, centers of the grids were located at the active site of respective proteins.…”

Section: Molecular Docking Analysis and Lipinski's Rule Of Five Predi...mentioning

confidence: 99%

Antioxidant, Analgesic, Antimicrobial and Molecular Docking Studies of the Leaves of Oroxylum indicum (L.) Kurz.

Sultana

Spriha

Rahman

2022

Dhaka Univ. J. Pharm. Sci

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This study presents the findings of in vivo, in vitro and in silico investigations of the Oroxylum indicum (L.) Kurz leaf extracts. Various fractions namely chloroform (CF), ethyl acetate (EAF), n-hexane (HF) and aqueous fractions (AF) obtained from the crude extract were subjected to biological investigations. In DPPH based free radical scavenging assay, CF and MF fractions showed potent antioxidant activity with IC50 9.70 g/ml and 10.46 g/ml as compared to IC50 8.56g/ml for the standard ascorbic acid. The CF and HF fractions of O. indicum (L.) Kurz leaves exhibited mild antimicrobial activity. In analgesic activity screening by acetic acid induced writhing method, EAF showed significant writhing inhibition of 68% and 72%, at doses 150 mg/kg and 300 mg/kg, respectively. In tail immersion method, EAF also showed potent analgesic activity with reaction time of 1.816 ± 0.047 and 2.15 ± 0.041 min, after 30 minutes following oral doses of 150 mg/kg and 300 mg/kg, respectively. Molecular docking of previously isolated compounds from O. indicum (L.) Kurz leaf extracts were docked against cyclooxygenase-1 (COX-1) and cyclooxygenase -2 (COX-2) and revealed that the flavonoids baicalein and chrysin may be responsible for the analgesic activity. Lipinski’s rule of five was also calculated for the compounds to assess drug likeliness. Dhaka Univ. J. Pharm. Sci. 21(1): 85-94, 2022 (June)

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In silico Evaluation of Selected Compounds from Bergenia ciliata (Haw.) Sternb against Molecular Targets of Breast Cancer

Cited by 7 publications

References 46 publications

Health Benefits and Pharmacological Properties of Stigmasterol

Health Benefits and Pharmacological Properties of Stigmasterol

Identification of novel inhibitor against human phosphoethanolamine cytidylyltransferase from phytochemicals of Citrus sinensis peel extract by in vitro and in silico approach

Antioxidant, Analgesic, Antimicrobial and Molecular Docking Studies of the Leaves of Oroxylum indicum (L.) Kurz.

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