Molecular docking approach to identify potential anticancer agents from Sida cordifolia and Eupatorium triplinervis DOI Creative Commons

K. Priyanka Menon,

Bibu John Kariyil,

S. Sivapriya

et al.

Journal of Veterinary and Animal Sciences, Journal Year: 2023, Volume and Issue: 54(4)

Published: Jan. 1, 2023

Sida cordifolia and Eupatorium triplinervis have been used traditionally for treatment of various ailments. An in-silico study was carried out to identify the interaction between selected phytocompounds with B-cell lymphoma 2 (Bcl2). The crystal structure Bcl2 protein (PDB Id: 4LXD) Homo sapiens as receptor. docking done AutoDock V 4.0 using twenty-one ligands from both plants binding energy assessed. were observed range -2.74 Kcal/mol -7.47 Kcal/mol. standard compound doxorubicin showed a -6.95 stigmasterol sitosterol energies -7.15 respectively. Molecular compounds strengthened by hydrogen bonds hydrophobic interactions. Hence plant extracts can be separate promising lead anticancer activity.

Language: Английский

Design, synthesis and computational study of benzimidazole derivatives as potential anti-SARS-CoV-2 agents DOI

Mokaddas Flora Ananta,

Poushali Saha, Fahad Imtiaz Rahman

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1306, P. 137940 - 137940

Published: March 3, 2024

Language: Английский

Citations

2
Composting of invasive plants in urban watercourses and its application in riverbanks: mechanisms and compost quality assessment DOI

Peiyin Wang,

Guiping Fu,

Zhipeng Guo

et al.

Journal of Soils and Sediments, Journal Year: 2024, Volume and Issue: 24(7), P. 2695 - 2712

Published: June 12, 2024

Language: Английский

Citations

2
Discovery of New 2-Phenylamino-3-Acyl-1,4-Naphthoquinones as Inhibitors of Cancer Cells Proliferation. Searching for Intra-cellular Targets Playing a Role in Cancer Cells Survival DOI Open Access
Julio Benites,

Jaime A. Valderrama,

Álvaro Contreras

et al.

Published: April 12, 2023

A series of 2-phenylamino-3-acyl-1,4-naphtoquinones were evaluated regarding their in vitro antiproliferative activities using DU-145, MCF-7 and T24 cancer cells. Such discussed terms molecular descriptors like half-wave potentials, hydrophobicity molar refractivity. Compounds 4 11 display the highest activity against three cells, therefore, they subject to further studies. The silico prediction drug likeness, pkCSM SwissADME explorer online, shows that compound is a suitable lead molecule be developed. Furthermore, expression some key genes was studied DU-145 They include involved apoptosis (Bcl-2), tumor metabolism regulation (mTOR), redox homeostasis (GSR), cell cycle (CDC25A), progression (TP53), epigenetic (HDAC4), cell-cell communication (CCN2) inflammatory pathways (TNF). Compound displays an interesting profile because among these genes, mTOR significantly less expressed as compared control conditions. Molecular docking show has good affinity with mTOR, unraveling potential inhibitory effect on this protein. Due role metabolism, we suggest impaired cells proliferation by caused reduced (less protein)

Language: Английский

Citations

4
Discovery of New 2-Phenylamino-3-acyl-1,4-naphthoquinones as Inhibitors of Cancer Cells Proliferation: Searching for Intra-Cellular Targets Playing a Role in Cancer Cells Survival DOI Creative Commons
Julio Benites,

Jaime A. Valderrama,

Álvaro Contreras

et al.

Molecules, Journal Year: 2023, Volume and Issue: 28(11), P. 4323 - 4323

Published: May 24, 2023

A series of 2-phenylamino-3-acyl-1,4-naphtoquinones were evaluated regarding their in vitro antiproliferative activities using DU-145, MCF-7 and T24 cancer cells. Such discussed terms molecular descriptors such as half-wave potentials, hydrophobicity molar refractivity. Compounds 4 11 displayed the highest activity against three cells therefore further investigated. The silico prediction drug likeness, pkCSM SwissADME explorer online, shows that compound is a suitable lead molecule to be developed. Moreover, expressions key genes studied DU-145 They include involved apoptosis (Bcl-2), tumor metabolism regulation (mTOR), redox homeostasis (GSR), cell cycle (CDC25A), progression (TP53), epigenetic (HDAC4), cell-cell communication (CCN2) inflammatory pathways (TNF). Compound displays an interesting profile because among these genes, mTOR was significantly less expressed compared control conditions. Molecular docking has good affinity with mTOR, unraveling potential inhibitory effect on this protein. Due role metabolism, we suggest impaired proliferation by caused reduced expression (less protein)

Language: Английский

Citations

4
Quantification of Active Compounds from Coffea canephora Pierre ex A.Froehner cascara and their Potential Against MCF-7 and HeLa DOI Open Access
Novi Fajar Utami, Berna Elya,

Hayun Hayun

et al.

Pharmacognosy Journal, Journal Year: 2024, Volume and Issue: 16(3), P. 509 - 518

Published: July 1, 2024

Background: The utilization of coffee cascara, a byproduct cultivation, in cancer therapy research. This research begins with the rationale exploring medicinal plants, especially coffee, to obtain compounds that can target cells fewer side effects. Objectivity: aims extract and evaluate secondary metabolites from robusta such as friedelin, lupeol, stigmasterol, ursolic acid, caffeine, chlorogenic caffeic catechin, for their cytotoxic activity against Hela MCF-7 cells. aim this is also identify understand mechanisms like which showed significant cytotoxicity cells, paving way developing targeted therapies natural sources. Methods: Robusta cascara then goes process extraction using ethanol, fractionation, isolation, purification, characterization, followed by bioactivity evaluation vitro method through breast cell line cervical HeLa determination active compound levels. Results: rich proteins, polysaccharides, bioactive compounds. Through purification processes, eight were isolated characterized, including (1) (2) (3) Stigmasterol, (4) Ursolic (5) (6) Chlorogenic (7) (8) catechin. Bioactivity shows stigmasterol most value an IC50 25.85 μg/mL toxic category 12.83 very category. results determining levels friedelin 0.539±0.137%; lupeol 0.087±0.015%; 0.126±0.046%; acid 0.627±0.002%; caffeine 3,203±0.069%; 0.679±0.003%; 0.153±0.003% catechin 0.3590.012% mg/g extract. Conclusion: on potential source anticancer

Language: Английский

Citations

1
Sustainable synthesis of zinc oxide nanoparticles using Piper betle petiole leaf extract: Antibacterial, antioxidant, and cytotoxic potential DOI Creative Commons

G. K. Mohan Krishana,

Sahana Shivaramakrishna,

Sneha Sridhar

et al.

Results in Chemistry, Journal Year: 2024, Volume and Issue: 9, P. 101646 - 101646

Published: July 1, 2024

The present study used Piper betle petiole leaf extract as an efficient reducing agent to produce zinc oxide nanoparticles (ZnO NPs). change in the color of reaction mixture from brown white indicates formation ZnO NPs, which is also noticed UV–Visible spectral analysis (peak at 320 nm). Investigations using X-ray diffraction (XRD) revealed that particles were crystalline. Additionally, scanning electron microscopy (SEM), Energy Dispersive (EDAX), dynamic light scattering (DLS), and Fourier transform infrared (FTIR) techniques understand structural, elemental aspects as-prepared NPs. antibacterial activity NPs was assessed disc diffusion approach method against clinical strains Escherichia coli, Pseudomonas fluorescence, Micrococcus luteus, Bacillus subtilis. zone inhibition minimum inhibitory indices (MIC) this process. showed strong effects. In addition, anticancer efficacy material tested MDA-MB-231 breast cancer cell lines, results potent inhibiting growth cells. mechanistic evaluation such carried out silico methods suggested anti-breast L-ZnONPs mediated by human HER2 kinase domain. This suggests preparation plant sources can be excellent producing biomedical goods are both environmentally friendly versatile.

Language: Английский

Citations

1
Integrated network pharmacology and molecular docking to investigate the potential mechanism of Tufuling on Alzheimer's disease DOI Creative Commons

Ziyou Zhang,

Jiamao Cheng,

Xinpei Zhou

et al.

Heliyon, Journal Year: 2024, Volume and Issue: 10(16), P. e36471 - e36471

Published: Aug. 1, 2024

This study aimed to investigate the mechanism of Tu Fu Ling in treating Alzheimer's disease (AD) using network pharmacology and molecular docking.

Language: Английский

Citations

1
Sphagneticola trilobata (L.) Pruski: An updated exploration of its traditional applications, taxonomy, phytochemical profile and pharmacological properties DOI

Manar T. Ali,

Dalia A. Al‐Mahdy,

Ahlam M. El Fishawy

et al.

South African Journal of Botany, Journal Year: 2024, Volume and Issue: 174, P. 183 - 207

Published: Sept. 12, 2024

Language: Английский

Citations

1
In silico screening and identifying phytoconstituents of Withania somnifera as potent inhibitors of BRCA1 mutants: A therapeutic against breast cancer DOI

Smita Manjari Panda,

Nandeshwar,

Umakanta Tripathy

et al.

International Journal of Biological Macromolecules, Journal Year: 2024, Volume and Issue: 282, P. 136977 - 136977

Published: Oct. 28, 2024

Language: Английский

Citations

1
in silico Computational Studies of phenolic compounds from Pinaropappus roseus Less leaves extract against BCL-2 and BCL-XL proteins Associated with Cancer Cell Survival and Resistance DOI Creative Commons

Juan Camilo Tejeda-Orjuela,

Irene Chaparro‐Hernández, Lilia Leticia Méndez‐Lagunas

et al.

Research Square (Research Square), Journal Year: 2024, Volume and Issue: unknown

Published: March 12, 2024

Abstract The aim of this study was to investigate the phenolic compound from Pinaropappus roseus , and its human breast anticancer properties. molecules were isolated aqua-ethanoic extract leaves P. by solid-phase extraction (SPE). total content determined Folin-Ciocalteu technique. profile compounds analyzed mass spectrometry (LC-ESI-MS 2 ). quantification identified carried out UV-spectrophotometry (LC-PDA). in vitro cytotoxicity assay on MCF-7 HMEC cell lines using MTT method. docking simulation anti-apoptotic proteins, Bcl-2 Bcl-xL. Six which apigenin (37.5 mg CAE g db −1 ) most abundant compound. In anti-cancer assay, IC50 for cells 426.15 µg at 24h 297.40 48 h maximum evaluated concentration. rutin chlorogenic acid showed higher binding energies active sites Bcl-xL proteins respectively. have cytotoxic activity against cancer (MCF-7 line) a low normal epithelial (HMEC line).These results suggest that may therapeutic potential pathologies.

Language: Английский

Citations

0