Phytochemical profiling, molecular docking, and anti-hepatocellular carcinoid bioactivity of extracts

Mohammed, Hamdoon A.; Al-Mahmoud, Sulaiman; Arfeen, Minhajul; Srivastava, Ashish Kumar; Al-Raidy, Mahmoud Z.; Ragab, Ehab A.; Shehata, Safia Mohamed; Mohammed, Salman A. A.; Mostafa, Ehab M.; El-khawaga, Hend A.; Khan, Riaz

doi:10.1016/j.arabjc.2022.103950

Cited by 17 publications

(13 citation statements)

References 46 publications

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“…After everything was done, the resulting poses were analyzed, and the best ones with the largest scores, reasonable RMSD values, and better ligand–protein target interactions were picked and kept for subsequent studies. It is important to note that the co-crystallized ligand (W19) was redocked at its binding pocket on the prepared Target as part of a program validation phase for the applicable MOE program − (Figure ). By getting a low RMSD value (1.21) between the screened compounds and the redocked co-crystallized ligand ( W19 ), a valid performance was demonstrated.…”

Section: Resultsmentioning

confidence: 99%

Synthesis, Biological Evaluation, and Molecular Docking of Novel Azolylhydrazonothiazoles as Potential Anticancer Agents

Al-Humaidi,

Gomha,

Riyadh

et al. 2023

ACS Omega

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A novel set of thiazolylhydrazonothiazoles bearing an indole moiety were synthesized by subjection reactions of carbothioamide derivative and hydrazonoyl chlorides (or α-haloketones). The cytotoxicity of the synthesized compounds was evaluated against the colon carcinoma cell line (HCT-116), liver carcinoma cell line (HepG2), and breast carcinoma cell line (MDA-MB-231), and demonstrated encouraging activity. Furthermore, when representative products were assessed for toxicity against normal cells, minimal toxic effects were observed, indicating their potential safety for use in pharmacological studies. The mechanism of action of the tested products, as inhibitors of the epidermal growth factor receptor tyrosine kinase domain (EGFR TK) protein, was suggested through docking studies that assessed their binding scores and modes, in comparison to a reference standard (W19), thus endorsing their anticancer activity.

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Section: Resultsmentioning

confidence: 99%

Synthesis, Biological Evaluation, and Molecular Docking of Novel Azolylhydrazonothiazoles as Potential Anticancer Agents

Al-Humaidi,

Gomha,

Riyadh

et al. 2023

ACS Omega

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“…The docking methodology was validated by reproducing the binding mode of the cocrystallized ligand. The molecular docking studies were followed in reference to previously reported studies [ 42 , 43 ]. The inverse docking studies were performed using a web-based server PharmMapper [ 44 ].…”

Section: Methodsmentioning

confidence: 99%

Levetiracetam Ameliorates Doxorubicin-Induced Chemobrain by Enhancing Cholinergic Transmission and Reducing Neuroinflammation Using an Experimental Rat Model and Molecular Docking Study

et al. 2022

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Cancer chemotherapy-induced cognitive impairment (chemobrain) is a major complication that affects the prognosis of therapy. Our study evaluates the nootropic-like activity of levetiracetam (LEVE) against doxorubicin (DOX)-induced memory defects using in vivo and molecular modelling. Rats were treated with LEVE (100 and 200 mg/kg, 30 days) and chemobrain was induced by four doses of DOX (2 mg/kg, i.p.). Spatial memory parameters were evaluated using an elevated plus maze (EPM) and Y-maze. Additionally, acetylcholinesterase (AChE) and the neuroinflammatory biomarkers cyclooxygenase-2 (COX-2), prostaglandin E2 (PGE2), nuclear factor-κB (NF-κB), and tumor necrosis factor-alpha (TNF-α) were analyzed using brain homogenate. PharmMapper was used for inverse docking and AutoDock Vina was used for molecular docking. LEVE treatment significantly diminished the DOX-induced memory impairment parameters in both the EPM and Y-maze. In addition, the drug treatment significantly reduced AChE, COX-2, PGE2, NF-κB, and TNF-α levels compared to DOX-treated animals. The inverse docking procedures resulted in the identification of AChE as the potential target. Further molecular modelling studies displayed interactions with residues Gly118, Gly119, and Ser200, critical for the hydrolysis of ACh. Analysis of the results suggested that administration of LEVE improved memory-related parameters in DOX-induced animals. The ‘nootropic-like’ activity could be related to diminished AChE and neuroinflammatory mediator levels.

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“…The technique has been used to investigate the anticancer mechanisms of various plant-extract-based components [ 189 , 190 ]. In vitro and in silico experiments on the anticancer activities of particular enzymes from halophytic plant-extract compounds are reviewed [ 153 , 191 , 192 ]. The cytotoxic effects of Zygophyllum coccineum aqueous ethanolic extract on three cancer cell lines, MCF-7, HCT-116, and HepG2, have been explored.…”

Section: Evaluating Anti-cancer Activities Of Halophytic Plants Extractsmentioning

confidence: 99%

“…The plant extracts also improved the sensitivity of the HepG-2/ADR cells to doxorubicin, a known anti-cancer compound, which was evidenced by the in vitro MTT assay using combinations of the extracts with doxorubicin. The in silico binding affinity for the three ATP-binding cassette proteins responsible for the efflux of chemotherapeutic agents also indicated in this direction [ 194 ].…”

Section: Evaluating Anti-cancer Activities Of Halophytic Plants Extractsmentioning

confidence: 99%

Salt-Tolerant Plants, Halophytes, as Renewable Natural Resources for Cancer Prevention and Treatment: Roles of Phenolics and Flavonoids in Immunomodulation and Suppression of Oxidative Stress towards Cancer Management

Mohammed

Emwas

Khan

2023

IJMS

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Halophytes and xerophytes, plants with adequate tolerance to high salinity with strong ability to survive in drought ecosystem, have been recognized for their nutritional and medicinal values owing to their comparatively higher productions of secondary metabolites, primarily the phenolics, and the flavonoids, as compared to the normal vegetation in other climatic regions. Given the consistent increases in desertification around the world, which are associated with increasing salinity, high temperature, and water scarcity, the survival of halophytes due to their secondary metabolic contents has prioritized these plant species, which have now become increasingly important for environmental protection, land reclamation, and food and animal-feed security, with their primary utility in traditional societies as sources of drugs. On the medicinal herbs front, because the fight against cancer is still ongoing, there is an urgent need for development of more efficient, safe, and novel chemotherapeutic agents, than those currently available. The current review describes these plants and their secondary-metabolite-based chemical products as promising candidates for developing newer cancer therapeutics. It further discusses the prophylactic roles of these plants, and their constituents in prevention and management of cancers, through an exploration of their phytochemical and pharmacological properties, with a view on immunomodulation. The important roles of various phenolics and structurally diverse flavonoids as major constituents of the halophytes in suppressing oxidative stress, immunomodulation, and anti-cancer effects are the subject matter of this review and these aspects are outlined in details.

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Phytochemical profiling, molecular docking, and anti-hepatocellular carcinoid bioactivity of extracts

Cited by 17 publications

References 46 publications

Synthesis, Biological Evaluation, and Molecular Docking of Novel Azolylhydrazonothiazoles as Potential Anticancer Agents

Synthesis, Biological Evaluation, and Molecular Docking of Novel Azolylhydrazonothiazoles as Potential Anticancer Agents

Levetiracetam Ameliorates Doxorubicin-Induced Chemobrain by Enhancing Cholinergic Transmission and Reducing Neuroinflammation Using an Experimental Rat Model and Molecular Docking Study

Salt-Tolerant Plants, Halophytes, as Renewable Natural Resources for Cancer Prevention and Treatment: Roles of Phenolics and Flavonoids in Immunomodulation and Suppression of Oxidative Stress towards Cancer Management

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