Anticancer Properties Research Articles

DMC-siERCC2 hybrid nanoparticle enhances TRAIL sensitivity by inducing cell cycle arrest for glioblastoma treatment

ERCC2 plays a pivotal role in DNA damage repair, however, its specific function in cancer remains elusive. In this study, we made a significant breakthrough by discovering a substantial upregulation of ERCC2 expression in glioblastoma (GBM) tumor tissue. Moreover, elevated levels of ERCC2 expression were closely associated with poor prognosis. Further investigation into the effects of ERCC2 on GBM revealed that suppressing its expression significantly inhibited malignant growth and migration of GBM cells, while overexpression of ERCC2 promoted tumor cell growth. Through mechanistic studies, we elucidated that inhibiting ERCC2 led to cell cycle arrest in the G0/G1 phase by blocking the CDK2/CDK4/CDK6/Cyclin D1/Cyclin D3 pathway. Notably, we also discovered a direct link between ERCC2 and CDK4, a critical protein in cell cycle regulation. Additionally, we explored the potential of TRAIL, a low-toxicity death ligand cytokine with anticancer properties. Despite the typical resistance of GBM cells to TRAIL, tumor cells undergoing cell cycle arrest exhibited significantly enhanced sensitivity to TRAIL. Therefore, we devised a combination strategy, employing TRAIL with the nanoparticle DMC-siERCC2, which effectively suppressed the GBM cell proliferation and induced apoptosis. In summary, our study suggests that targeting ERCC2 holds promise as a therapeutic approach to GBM treatment.

Hypothesizing the Green Synthesis of Tamoxifen Loaded Magnetic Nanoparticles for the Treatment of Breast Cancer.

Breast cancer is the second leading cause of death all over the world and is not only limited to females but also affects males. For estrogen receptor-positive breast cancer, tamoxifen has been considered the gold-line therapy for many decades. However, due to the side effects associated with the use of tamoxifen, its use is only limited to individuals in high-risk groups and limits its clinical application to moderate and/or lower-risk groups. Thus, there is a necessity to decrease the dose of tamoxifen, which can be achieved by targeting the drug to breast cancer cells and limiting its absorption to other body parts. Artificial antioxidants used in the formulation preparation are assumed to upsurge the risk of cancer and liver damage in humans. The need of the hour is to explore bio-efficient antioxidants from natural plant sources as they are safer and additionally possess antiviral, anti-inflammatory, and anticancer properties. Objectives of the study and research: The objective of this hypothesis is to prepare tamoxifen-loaded PEGylated NiO nanoparticles using green chemistry, tumbling the toxic effects of the conventional method of synthesis for targeted delivery to breast cancer cells. Significance of the research work: The significance of the work is to hypothesize a green method for the synthesis of NiO nanoparticles that are eco-friendly, cost-effective, decrease multidrug resistance, and can be used for targeted therapy. Garlic extract contains an organosulfur compound (Allicin) which has drug-metabolizing, anti-oxidant, and tumour growth inhibition effects. In breast cancer, allicin sensitizes estrogen receptors, increasing the anticancer efficacy of tamoxifen and reducing offsite toxicity. Thus, this garlic extract would act as a reducing agent and a capping agent. The use of nickel salt can help in targeted delivery to breast cancer cells and, in turn, reduces drug toxicity in different organs. Future directions/recommendations: This novel strategy may aim for cancer management with less toxic agents acting as an apt therapeutic modality.

Tailoring ZnO nanoparticles for biomedical applications: Surface functionalization of ZnO nanoparticles with 2-oxo-2H-chromene-3-carboxylic acid coupled beta-cyclodextrin for enhanced antimicrobial and anticancer effect

Nanomedicine has newly emerged as a superior alternative for the treatment of numerous life-threatening illnesses. Zinc oxide nanomaterials have attracted a lot of attention in this decade because of their enormous potential in a wide range of biomedical applications. This work describes the surface functionalization of zinc oxide nanoparticles (ZnO NPs) with 2-oxo-2H-chromene-3-carboxylic acid (3-CCA) coupled beta-cyclodextrin (β-CD) to create a biocompatible system (ZnO-β-CD-3-CCA) and the evaluation of its antimicrobial and anticancer properties. Different characterization techniques, such as X-ray powder diffraction, UV–Vis spectroscopy, FTIR, transmission, and scanning electron microscopy, were used to characterize the biocompatible system. The antimicrobial properties of the synthesized ZnO NPs and the surface functionalized ZnO-β-CD-3-CCA system were evaluated using the disc diffusion method. Modification with functionalized β-CD systems increased the bacteriostatic effect of ZnO nanoparticles against various microbes. In vitro cytotoxicity of ZnO NPs and surface functionalized ZnO-β-CD-3-CCA system was evaluated against two distinct cancer cell lines: MCF-7, Hep G2, and normal rat spleen cells employing MTT assay, and the results highlight that the selective cytotoxicity of the surface functionalized ZnO-β-CD-3-CCA system against the human breast cancer (MCF-7) and human liver cancer (Hep G2) cell lines were superior to that of ZnO NPs. Also, the developed systems were less toxic to normal rat spleen cells. This work is significant because it could result in next-generation nanoparticle-based cancer treatments that are more successful.

Phytochemical Composition, In Vitro Antioxidant, and Anticancer Activities of Cold Pressed Oil from Sesame (Sesamum indicum L.) from the Kingdom of Saudi Arabia

Sesame seed oil (SSO) has long been used in many complementary and alternative medicine systems to treat a variety of maladies and ailments. SSO was obtained by cold pressing Sesamum indicum L. (sesame) seeds. Sesamum indicum L. (sesame) oil’s chemical constituents identified with GC-MS. Using the DDPH and MTT assays, respectively, the antioxidant and anticancer activities were investigated. phytosterols, (β-sitosterol, Campesterol, and Stigmasterol), lignans such as sesamin, fatty acids such as Oleic Acid, Esters of fatty acid, such as Hexadecanoic acid, methyl ester, Linoleic acid ethyl ester, flavonoids such as 3′,4′,7Trimethylquercetin, 6,8-di-c-a-glucosylluteolin, the carboxylic ester glycidyl oleate, alcoholic compounds, 1-heptatriacotanol, were the active chemical compounds detected in Sesamum indicum L. (sesame) oil. SSO has a high tocopherol profile. SSO showed antioxidant properties with DDPH radical scavenging of 63.1% relative to standard beta hydroxyl butyrate (BHT). The anticancer effects of SSO against Ovarian carcinoma (A-2780) cell line with IC50 = 1.68 ± 0.3 μg/mL. Sesamum indicum L. (sesame) oil’s chemical constituents identified with GC-MS showed antioxidant and anticancer properties.

Design and fabrication of functionalized curdlan-curcumin delivery system to facilitate the therapeutic effects of curcumin on breast cancer

We developed a facile method for the fabrication of a biodegradable delivery system composed of two blocks: curdlan and curcumin. This was achieved by chemical functionalization of curdlan through tosylation, amination followed by complexation with curcumin. A comprehensive evaluation of structural characterization and component stability showed that cur-cum complex exhibited better anticancer properties with enhanced thermal properties. The cur-cum complex shows pH sensitive sustained release behaviour with higher release at acidic pH and kinetic data of drug release follows the Korsmeyer-Peppas model. The cur-cum complex has ability to block the proliferation of the MCF-7 cell line as revealed by MTT assay which showed increased toxicity of cur-cum complex against these cell lines. The results obtained from western blot analysis demonstrated that the co-administration of cur and cum effectively induced apoptosis in MCF-7 cells. This effect was observed by a considerable upregulation of the Bcl-2/Bax ratio, a decline in mRNA expression of LDHA, level of lactate and LDH activity. The results clearly depict the role of functionalized curdlan as efficient carrier for curcumin delivery with prolonged, sustained release and enhanced bioavailability, thereby improving the overall anticancer activity.

Narrative Testimony and Characteristics of Rottlerin for the Treatment of Various Kinds of Cancer

Abstract: From ancient times until now, scientists have focused on herbal medicaments for treating various diseases. Rottlerin, a potent PKCδ inhibitor, is one of the greatest herbal medications. Over the years, it was identified that rottlerin has several cellular and molecular targets that could be involved in the fight against cancer. The past and present research has clearly shown that rottlerin inhibits the transcription factors, enzymes, and signaling molecules that regulate the death and life of cancer cells. Although the anticancer property of rottlerin has primarily been attributed to the induction of autophagy and apoptosis, current research has revealed the existence of different damage pathways. The major part described in this mini-review is the antitumor/anticancer effects of rottlerin in various organs of the human body affected by breast cancer, pancreatic cell cancer, bladder cancer, NSCLC, prostate cancer, ovarian cancer, nasopharyngeal cancer, etc.

Synthesis, characterization, DFT calculations, and anticancer properties of VI-period and f-block elements-substituted zinc oxide nanopowders

Nanotechnology provides promising ways in which a wide range of new materials can be manufactured which appear to have enormous potential in the field of biomedicine and life sciences. ZnO can be applied in many physical and optical processes and used as a good anti-cancer agent. ZnO NPs are recognized as SAFE or GRAS, non-toxic and biocompatible particles. In this study, wurtzite ZnO samples co-doped by rare earth elements (Tb, Er) were prepared via sol-gel auto-combustion route and their crystallographic structure as well as their morphologies were examined using XRD and TEM techniques. The analysis disclosed that all synthesized products crystallized in a hexagonal structure and the crystallites/particles size diminished with the increase of co-doping content. The electronic structure and optical properties of the different products were assessed using DFT calculations. Doping Tb and Er rare earth elements into ZnO has a significant effect on its optoelectronic properties. The computational study showed that the co-doping of Tb and Er on pure ZnO decreased the band gap and increased the refractive index. The extinction spectrum of pristine ZnO showed a peak in the ultraviolet region at 5 eV, while those of the co-doped ZnO samples displayed stronger peaks in the infrared region (near 0.4 eV). The anticancer properties of Tb/Er co-doped ZnO nanoparticles were examined on cervical cancer (HeLa cells) and colon cancer (HCT-116) by using an in vitro MTT assay. The cell viability assay findings indicated a reduction in HeLa and HCT-116 cells after 48 hours of treatment of the synthesized samples. The treatment with co-doped ZnO nanoparticles produced chromatin condensation and formation of apoptotic bodies in HCT-166 cells, which indicates that the prepared co-doped ZnO nanoparticles induced programmed cell death in HCT-116 cells. According to these results, it can be concluded that the prepared Tb/Er co-doped ZnO nanoparticles have promising applications in developing new optoelectronic devices and also in treating cervical and colon cancers.

Exploring Anticancer Properties of Medicinal Plants against Breast Cancer by Downregulating Human Epidermal Growth Factor Receptor 2.

Plants have a history of being employed in managing breast cancer. However, no scientific evidence supports the idea that these plants can effectively reduce the level of HER2 expression. In this study, extracts from 10 medicinal plants were evaluated for their anticancer properties against HER2-positive breast cancer cells through various methods, including the SRB assay, comet assay, annexin V-FITC dual staining, and immunoblotting. All extracts exerted antiproliferative activity against HER2-positive breast cancer cells. Furthermore, Terminalia chebula (T. chebula), Berberis aristata (B. aristata), and Mucuna pruriens (M. pruriens) reduced HER2 expression in tested cell lines. In addition, an increased Bax/Bcl-2 ratio was observed after the treatment. A comparative proteomics study showed modulation in the proteome profile of breast cancer cells after treatment with T. chebula, B. aristata, Punica granatum, M. pruriens, and Acorus calamus. Metabolic profiling of lead plants revealed the existence of multiple anticancer compounds. Our study demonstrates the considerable potential of the mentioned plants as innovative therapies for HER2-positive breast cancer.

Anticancer Effects of Abietane Diterpene 7α-Acetoxy-6β-hydroxyroyleanone from Plectranthus grandidentatus and Its Semi-Synthetic Analogs: An In Silico Computational Approach

The abietane diterpenoid 7α-acetoxy-6β-hydroxyroyleanone (Roy) isolated from Plectranthus grandidentatus demonstrates cytotoxicity across numerous cancer cell lines. To potentiate anticancer attributes, a series of semi-synthetic Roy derivatives were generated and examined computationally. ADMET predictions were used to evaluate drug-likeness and toxicity risks. The antineoplastic potential was quantified by PASS. The DFT models were used to assess their reactivity and stability. Molecular docking determined cancer-related protein binding. MS simulations examined ligand–protein stability. Additionally, network pharmacology was used to identify potential targets and signaling pathways. Favorable ADME attributes and acceptable toxicity profiles were determined for all compounds. Strong anticancer potential was shown across derivatives (Pa 0.819–0.879). Strategic modifications altered HOMO–LUMO gaps (3.39–3.79 eV) and global reactivity indices. Favorable binding was revealed against cyclin-dependent kinases, BCL-2, caspases, receptor tyrosine kinases, and p53. The ligand exhibited a stable binding pose in MD simulations. Network analysis revealed involvement in cancer-related pathways. In silico evaluations predicted Roy and derivatives as effective molecules with anticancer properties. Experimental progress is warranted to realize their chemotherapeutic potential.

Robust high-performance thin-layer chromatography (HPTLC) method for stability assessment and simultaneous quantification of epigallocatechin-3-gallate and rosmarinic acid in lipid-based nanoparticles and biological matrices.

Skin cancer poses a significant health risk globally, necessitating effective and safe therapeutic interventions. Epigallocatechin-3-gallate (EGCG) from green tea and rosmarinic acid (RA) from herbs like rosemary offer promising anticancer properties. Combining these compounds may enhance their effectiveness, prompting the need for a reliable analytical method to quantify them. Herein, we present the development and validation of a high-performance thin-layer chromatography (HPTLC) method for concurrent quantification of EGCG and RA in lipid-based nanoparticles and biological samples. The method underwent optimisation through design of experiments (DoE), resulting in the establishment of robust chromatographic conditions. The separation process utilised aluminium HPTLC plates coated with silica gel 60 F254 as the stationary phase, with the mobile phase comprising ethyl acetate, toluene, formic acid, and methanol in a ratio of 4:4:1:1 v/v. The retention factor (Rf) values obtained were 0.38 for EGCG and 0.61 for RA. The method demonstrated linearity over a range of 100-500 ng/band for both compounds with excellent correlation coefficients. Limits of detection and quantification were determined, indicating high sensitivity. Precision evaluations revealed relative standard deviation below 2%, ensuring method reproducibility. Recovery assays in lipid-based nanoparticles, plasma, and urine samples demonstrated excellent recoveries (96.2%-102.1%). Forced degradation studies revealed minimal degradation under various stress conditions, with photolytic degradation showing the least impact. The developed HPTLC method offers a rapid, sensitive, and reliable approach for quantifying EGCG and RA, laying the groundwork for their further investigation as anticancer agents alone and in combination therapies.

Stimuli-responsive Graphene-Polysaccharide Nanocomposites for Drug Delivery and Tissue Engineering

Abstract:: Natural polysaccharide-based nanoparticles are known for their non-toxic nature and diverse medical applications. Graphene oxide (GO) nanoparticles show potential in cancer treat-ment due to their ability to target medication delivery and influence ROS generation. These nanocomposites are versatile in gene transport, therapy, and photodynamic therapy, especially when surface-modified. Proper dispersion and functionalization of GO in polymer matrices are crucial, with examples like hyaluronic acid-functionalized GO offering versatile platforms for cancer drug administration. The potential of graphene oxide extends to cancer phototherapy, electronic nanowires, hydrogels, antibacterial nanocomposites, and environmental applications. When activated by polysaccharides, graphene-based nanocomposites exhibit anti-inflammatory and anticancer properties, making them valuable across various industries, including water treat-ment.

Bridging Tradition and Modern Pharmacology of Bergenia ciliata (Haw.) Sternb: A Review

Bergenia ciliata, a perennial rhizomatous herb holds a special place in the traditional herbal healthcare system due to its diverse therapeutic uses and potentials. Validation of its efficacy with scientific investigation is a prerequisite of any prospective herbal resource. The plant is a rich source of various bioactive chemical compounds. The present review is an attempt to consolidates comprehensive information sourced from 100 different literatures, exploring the plant's distribution, phytochemistry, traditional medicinal uses, and pharmacological activities specially focusing on some prevalent diseases of present day. The herb’s antimicrobial, anticancer, antiulcer and antidiabetic properties signify its potential in modern pharmacology. The review underscores B. ciliata's relevance in drug development and nutraceutical formulations, bridging age-old wisdom with contemporary healthcare solutions. Further exploration into its bioactive compounds and clinical applications promises innovative avenues in therapeutic intervention.
 Keywords: Bergenia ciliata, perennial rhizomatous herb, traditional herbal healthcare, age-old wisdom

Multi-modular metabolic engineering and efflux engineering for enhanced lycopene production in recombinant Saccharomyces cerevisiae.

Lycopene has been widely used in the food industry and medical field due to its antioxidant, anti-cancer, and anti-inflammatory properties. However, achieving efficient manufacture of lycopene using chassis cells on an industrial scale remains a major challenge. Herein, we attempted to integrate multiple metabolic engineering strategies to establish an efficient and balanced lycopene biosynthetic system in Saccharomyces cerevisiae. First, the lycopene synthesis pathway was modularized to sequentially enhance the metabolic flux of the Mevalonate pathway, the acetyl-CoA supply module, and lycopene exogenous enzymatic module. The modular operation enabled the efficient conversion of acetyl-CoA to downstream pathway of lycopene synthesis, resulting in a 3.1-fold increase of lycopene yield. Second, we introduced acetate as an exogenous carbon source and utilized an acetate-repressible promoter to replace the natural ERG9 promoter. This approach not only enhanced the supply of acetyl-CoA but also concurrently diminished the flux towards the competitive ergosterol pathway. As a result, a further 42.3% increase in lycopene production was observed. Third, we optimized NADPH supply and mitigated cytotoxicity by overexpressing ABC transporters to promote lycopene efflux. The obtained strain YLY-PDR11 showed a 12.7-fold increase in extracellular lycopene level compared to the control strain. Finally, the total lycopene yield reached 343.7mg/L, which was 4.3 times higher than that of the initial strain YLY-04. Our results demonstrate that combining multi-modular metabolic engineering with efflux engineering is an effective approach to improve the production of lycopene. This strategy can also be applied to the overproduction of other desirable isoprenoid compounds with similar synthesis and storage patterns in S. cerevisiae.

Corchorus tridens L.: A Review of Its Botany, Phytochemistry, Nutritional Content and Pharmacological Properties

Phytotherapy is a cost-effective alternative that continues to evolve. This has sparked significant research interest in naturally occurring compounds found in edible plants that possess antibacterial, antioxidant, and anticancer properties. Corchorus tridens L. is a wild edible plant widely recognised for its edible leaves, which are used for vegetable and animal feed. The plant is widely distributed across the African continent and is utilised in numerous countries for treating fever, pain, inflammation, and sexually transmitted diseases. Extracts from various parts of this plant exhibit antimicrobial, antioxidant, and pesticidal properties. This plant is a rich source of amino acids, vitamins, essential fatty acids, proteins, and minerals, as well as secondary metabolites such as alkaloids, flavonoids, quinines, steroids, terpenoids, phenols, and tannins. Additional studies are still needed to determine other biological activities, such as anti-inflammatory activity, involvement in the treatment of measles, prevention of anaemia, and pain-relieving properties. The current review aims to provide information on the characteristics, distribution, nutritional content, bioactive compounds, traditional uses, and biological activities of the edible plant species C. tridens L. to stimulate further research interest to address the existing literature gaps concerning this plant.

Strategies for the efficient biosynthesis of β-carotene through microbial fermentation.

β-Carotene is an orange fat-soluble compound, which has been widely used in fields such as food, medicine and cosmetics owing to its anticancer, antioxidant and cardiovascular disease prevention properties. Currently, natural β-carotene is mainly extracted from plants and algae, which cannot meet the growing market demand, while chemical synthesis of β-carotene cannot satisfy the pursuit for natural products of consumers. The β-carotene production through microbial fermentation has become a promising alternative owing to its high efficiency and environmental friendliness. With the rapid development of synthetic biology and in-depth study on the synthesis pathway of β-carotene, microbial fermentation has shown promising applications in the β-carotene synthesis. Accordingly, this review aims to summarize the research progress and strategies of natural carotenoid producing strain and metabolic engineering strategies in the heterologous synthesis of β-carotene by engineered microorganisms. Moreover, it also summarizes the adoption of inexpensive carbon sources to synthesize β-carotene as well as proposes new strategies that can further improve the β-carotene production.

Nutritional Sources and Anticancer Potential of Phenethyl Isothiocyanate: Molecular Mechanisms and Therapeutic Insights.

Phenethyl isothiocyanate (PEITC), a compound derived from cruciferous vegetables, has garnered attention for its anticancer properties. This review synthesizes existing research on PEITC, focusing on its mechanisms of action in combatting cancer. PEITC has been found to be effective against various cancer types, such as breast, prostate, lung, colon, and pancreatic cancers. Its anticancer activities are mediated through several mechanisms, including the induction of apoptosis (programmed cell death), inhibition of cell proliferation, suppression of angiogenesis (formation of new blood vessels that feed tumors), and reduction of metastasis (spread of cancer cells to new areas). PEITC targets crucial cellular signaling pathways involved in cancer progression, notably the Nuclear Factor kappa-light-chain-enhancer of activated B cells (NF-κB), Protein Kinase B (Akt), and Mitogen-Activated Protein Kinase (MAPK) pathways. These findings suggest PEITC's potential as a therapeutic agent against cancer. However, further research is necessary to determine the optimal dosage, understand its bioavailability, and assess potential side effects. This will be crucial for developing PEITC-based treatments that are both effective and safe for clinical use in cancer therapy.

Biological activity of the essential oil of Drimys winteri

In the Chilean indigenous culture, the tree Drimys winteri (Winteraceae) Canelo is of great importance and is considered the sacred Mapuche tree. It has antibacterial and disinfectant properties and is used in the treatment of various diseases, such as fevers, ulcers, cancers, and respiratory tract problems. The essential oil obtained from D. winteri, DW_EO, is bioactive, possesses insecticidal and repellent properties against pests, and shows activity toward plant growth regulators. It also has a phytotoxic effect against the growth and germination of weeds. The essential oil obtained from the leaves and bark of Drimys winteri has demonstrated antifungal, immunomodulatory, anti-inflammatory, and anticancer properties in in vitro and in vivo studies. It also possesses antioxidant activity and antibacterial effects. The essential oil contains monoterpenes such as zafrol, pinenes, and linalool, among others, that contribute to its bioactivity. The DW_EO and bioactive compounds have great potential in various applications in medicine, industrial food, sanitizer, and other areas.

Kombucha as a Health-Beneficial Drink for Human Health.

Kombucha is a unique fermented beverage made from a symbiotic culture of yeast and bacteria. Kombucha is normally based on black tea added to water, then sugar is added as a substrate for fermentation in this beverage. This unique beverage is composed of amino acids, flavonoids, vitamins, and some active enzymes. Several beneficial health effects such as antioxidant, antimicrobial effects have been reported as a result of probiotics and prebiotics presence. These health effects of kombucha are attributed to its bioactive chemical and biological agents of probiotics bacteria e.g., Gluconobacter, Acetobacter and yeasts like Saccharomyces sps., along with glucuronic acid as the main sources of the health protection. This review focuses on the beneficial effects of Kombucha including antimicrobial, antioxidant, anti-cancer antidiabetic properties, as well as liver protection, treat of gastrointestinal problems, AIDS, gastric ulcers, obesity (and energy production), detoxification, and skin health.

Alocasia macrorrhiza rhizome lectin inhibits growth of pathogenic bacteria and human lung cancer cell in vitro and Ehrlich ascites carcinoma cell in vivo in mice

Cancer and antibiotic resistance represent significant global challenges, affecting public health and healthcare systems worldwide. Lectin, a carbohydrate-binding protein, displays various biological properties, including antimicrobial and anticancer activities. This study focused on anticancer and antibacterial properties of Alocasia macrorrhiza lectin (AML). AML, with a molecular weight of 11.0 ± 1.0 kDa was purified using Ion-exchange chromatography, and the homotetrameric form was detected by gel-filtration chromatography. It agglutinates mouse erythrocytes, that was inhibited by 4-Nitrophenyl-α-D-mannopyranoside. Maximum hemagglutination activity was observed below 60°C and within a pH range from 8 to 11. Additionally, it exhibited moderate toxicity against brine shrimp nauplii with LD50 values of 321 μg/ml and showed antibacterial activity against Escherichia coli and Shigella dysenteriae. In vitro experiments demonstrated that AML suppressed the proliferation of mice Ehrlich ascites carcinoma (EAC) cells by 35% and human lung cancer (A549) cells by 40% at 512 μg/ml concentration. In vivo experiments involved intraperitoneal injection of AML in EAC-bearing mice for five consecutive days at doses of 2.5 and 5.0 mg/kg/day, and the results indicated that AML inhibited EAC cell growth by 37% and 54%, respectively. Finally, it can be concluded that AML can be used for further anticancer and antibacterial studies.

Exploring the potential of phytoconstituents from Phaseolus vulgaris L against C-X-C motif chemokine receptor 4 (CXCR4): a bioinformatic and molecular dynamic simulations approach

IntroductionThe CXCR4 chemokine receptor is a G protein-coupled receptor that plays a role in many physiological processes and diseases, such as cancer metastasis, HIV infection, and immune response. Because of this, it may be possible to target it therapeutically. In addition, the active ingredient of Phaseolus vulgaris L (PVL) has been reported to have anti-inflammatory, antioxidant, and anticancer properties. Novel CXCR4 antagonists from natural resources can be a promising drug development product using a computational approach. This study aims to explore the active compound in PVL that has the responsibility to inhibit CXCR4 using molecular docking and dynamics simulation.Materials and methodsPharmacokinetic analysis were performed using the pkCSM, OSIRIS for toxicity risk analysis, and the PerMM for membrane permeability assessment. Molecular docking was performed using PyRx software to determine the interaction between the CXCR4 target protein from the PDB database and the active component of PVL from the PubChem database. A molecular dynamics (MD) simulation was performed to determine the stability of the interaction using the WEBGRO Macromolecular Simulations online server. The analysis were performed by comparing the results with plerixafor as a control ligand.Results and discussionThe pharmacokinetic analysis of quercetin, kaempferol, myricetin, catechin, 3,4-dihydroxybenzoic acid, and daidzin in PVL showed that they met the drug-like criteria. These chemicals were expected to have medium-risk effects on mutagenesis and tumorigenesis, with the exception of catechin, which has no risk of toxicity, and daidzin, which has high-risk effects on mutagenesis and reproduction. Molecular docking identified that quercetin (− 6.6 kcal/mol), myricetin (− 6.6 kcal/mol), catechin (− 6.5 kcal/mol), and 3,4-dihydroxybenzoic acid (− 5.4 kcal/mol) bind to CXCR4 with the highest affinity compared to plerixafor (− 5.0 kcal/mol) and can bind to the same binding pocket with key residues Asp187, Asp97, and Glu288. The MD simulation analysis showed that quercetin has a similar stability interaction compared to the control.ConclusionsConsidering the pharmacokinetic analysis, molecular docking, and MD simulations, quercetin, myricetin, and 3,4-dihydroxybenzoic acid have the potential to become CXCR4 agonists with their good oral bioavailability and safety properties for the novel drug candidates. Future studies are needed to consider the molecular docking result.