Cancer Cell Line MCF-7 Research Articles

Synthesis of chitosan and carboxymethyl cellulose connect flavonoid (CH-Fla-CMC) composite and their investigation of antioxidant, cytotoxicity activities.

This study successfully synthesised and characterised composites combining chitosan (CH), carboxymethyl cellulose (CMC), and various flavonoids (Fla). This innovative approach demonstrates the potential for developing functional materials with antioxidant and food preservation properties. The composites CH-Fla-CMC (1-5) was characterised using advanced techniques such as FT-IR, UV-Vis, XRD, SEM, TEM, and TGA, providing robust data on their structural, morphological, and thermal properties. CH-connected CMC has been used to prevent many diseases, based on the findings of this study. Therefore, dietary flavonoids (Fla = 1. 3-Hydroxyflavone; 2. rhamnetin; 3. natsudaidain; 4. isorhamnetin; 5. myricetin) was used to prepare the composites in this study. Dietary flavonoids play an important role in the prevention of degenerative diseases. In addition, oxygen permeability (OP), water solubility (WS), and moisture content (MS) were analysed. The synthesised composites were screened for antioxidant and cytotoxic activities. Multiple antioxidant assays (DPPH, H₂O₂, NO, ABTS•⁺, and AAPH) were conducted, confirming the superior radical scavenging activity of CH-Fla-CMC-5 compared to standards such as BHT and Trolox. The synthesised composite CH-Fla-CMC 5 was more active than the standard butylated hydroxytoluene (BHT) against 2,2-diphenyl-1-picrylhydrazyl (DPPH), hydrogen peroxide (H2O2), and nitric oxide (NO) radical scavenging activity (DPPH: 10.30 vs. 33.88 μg/mL; H2O2: 13.26 vs. 27.16 μg/mL, and NO: 13.56 vs. 31.73 μg/mL), whereas 2,2-azino-bis-3-ethylbenzothiazoline-6-sulphonic acid radical cation (ABTS•+) decolourisation assay and lipid peroxidation method (AAPH) CH-Fla-CMC 5 was more active than the standard Trolox (ABTS: 91.26 ± 0.59 % vs. 85.28 ± 0.97 %; AAPH: 91.02 ± 0.01 % vs. 62.39 ± 0.35 %). The synthesis and characterisation methods are laboratory-based. This study primarily focused on in vitro antioxidant and cytotoxicity assays. The performance of these composites in living organisms and real-life food packaging scenarios remains untested. Cytotoxicity against only check these cell lines such as MCF-7, HeLa, HepG2, and normal Vero cancer cell lines was assessed. Only five flavonoids were tested, potentially limiting the generalisability of the findings to other dietary flavonoids. In the future, we plan to compare more cell lines with flavonoids. These laboratory-based methods have been converted into industrial production. The CH-Fla-CMC-5 composite performed better than the other compounds in all tests. Based on our findings, the synthesised CH-Fla-CMC-5 composite could be used to pack dishes that are watery, acidic, or alcoholic, as well as to coat freshly cut fruits.

Probing structural requirements for thiazole-based mimetics of sunitinib as potent VEGFR-2 inhibitors.

Novel thiazole analogs 3a, 3b, 4, 5, 6a-g, 8a, 8b, 9a-c, 10a-d and 11 were designed and synthesized as molecular mimetics of sunitinib. In vitro antitumor activity of the obtained compounds was investigated against HepG2, HCT-116, MCF-7, HeP-2 and HeLa cancer cell lines. The obtained data showed that compounds 3b and 10c are the most potent members toward HepG2, HCT-116, MCF-7 and HeLa cells. Moreover, compounds 3a, 3b, 6g, 8a and 10c were assessed for their in vitro VEGFR-2 inhibitory activity. Results proved that compound 10c exhibited outstanding VEGFR-2 inhibition (IC50 = 0.104 μM) compared to sunitinib. Compound 10c paused the G0-G1 phase of the cell cycle in HCT-116 and MCF-7 cells and the S phase in HeLa cells. Additionally, compound 10c elevated caspase-3/9 levels in HCT-116 and HeLa cells, leading to cancer cell death via apoptosis. Furthermore, compound 10c showed a significant reduction in tumor volume in Swiss albino female mice as an in vivo breast cancer model. Docking results confirmed the tight binding interactions of compound 10c with the VEGFR-2 binding site, with its binding energy surpassing that of sunitinib. In silico PK studies predicted compound 10c to have good oral bioavailability and a good drug score with low human toxicity risks.

Bioactive Secondary Metabolites from Bauhinia variegata Linn. Roots: Isolation, Characterization, and Cytotoxic Evaluation.

This study aims to isolate and characterize potential cytotoxic compounds from the roots of Bauhinia variegata Linn. (Caesalpiniaceae) and evaluate their activity against human cancer cell lines. Five compounds, namely β-sitosterol (1), piperine (2), piperolein B (3), retrofractamide A (4), and dehydropipernonaline (5), were isolated from B. variegata roots using various chromatographic procedures. The root extracts were prepared using aqueous and organic solvents, including n-hexane, ethyl acetate, and methanol. The isolated compounds were subjected to a sulforhodamine B cytotoxicity assay against DU-145 and PC-3 (prostate), HT-29 (colon), and MCF-7 (breast) human cancer cell lines. Among the isolates, compound 5 exhibited significant bioactivity against all tested cell lines. Compound 4 demonstrated in vitro activity, specifically against MCF-7 cancer cell lines. Importantly, these compounds were identified for the first time from B. variegata roots. In conclusion, this study highlights the enhanced spectrum of cytotoxic activity exhibited by the isolated compounds. These findings encourage further investigation to elucidate the mechanism of action of these compounds against the respective cell lines. The identification and characterization of these bioactive compounds contribute to the understanding of the potential therapeutic applications of B. variegata in cancer treatment.

Amides of moronic acid and morolic acid with the tripeptides MAG and GAM targeting antimicrobial, antiviral and cytotoxic effects.

A series of amides of selected plant triterpenoids, moronic acid and morolic acid, with the tripeptides MAG and GAM, was designed and synthesized. Two required tripeptides 5 and 10 were synthesized by a step-wise chain elongation of the ethyl esters of either glycine or l-methionine at their N-terminus using Boc-protected amino acids in each step. The tripeptides 5 and 10 were used for the synthesis of 13-23, the derivatives of moronic acid (11) and morolic acid (12), to get a series of amide derivatives of the less frequently studied triterpenoids 11 and 12. The target compounds, and their intermediates, were subjected to an investigation of their antimicrobial, antiviral and cytotoxic activity. Selectivity of the pharmacological effects was found. Generally, the target compounds inhibited only the G+ microorganisms. Compound 16 inhibited Staphylococcus aureus (I = 99.6%; c = 62.5 μM) and Enterococcus faecalis (I = 85%; c = 250 μM). Several compounds showed moderate antiviral effects, both anti-HIV-1, 19 (EC50 = 57.0 ± 4.1 μM, CC50 > 100 μM), 20 (EC50 = 17.8 ± 2.1 μM, CC50 = 41.0 ± 5.2 μM) and 23 (EC50 = 12.6 ± 0.82 μM, CC50 = 38.0 ± 4.2 μM), and anti-HSV-1, 22 (EC50 = 27.7 ± 3.5 μM, CC50 > 100 μM) and 23 (EC50 = 30.9 ± 3.3 μM, CC50 > 100 μM). The target compounds showed no cytotoxicity in cancer cells, however, several of their intermediates were cytotoxic. Compound 21 showed cytotoxicity in HeLa (IC50 = 7.9 ± 2.1 μM), G-361 (IC50 = 8.0 ± 0.6 μM) and MCF7 (IC50 = 8.6 ± 0.2 μM) cancer cell lines, while being non-toxic in normal fibroblasts (BJ; IC50 > 50 μM).

Antiproliferative Activity and Molecular Docking of Some Pyrazole-Based Quinazolinone, Benzimidazole, and Tetrazinethione Derivatives.

Researchers are actively looking for novel anticancer medications because cancer is one of the leading causes of mortality worldwide. A fascinating area of study in medicinal chemistry is the screening of antioxidants for novel anticancer medicines, as antioxidants have lately been used as therapeutic candidates to combat a variety of ailments in aerobic species. Additionally, pyrazole-based heterocycle synthesis is a productive approach to the drug development process. To ascertain the molecular geometry and frontier orbital analysis, a DFT simulation of the produced compounds was conducted. Compound 7 showed the lowest energy gap and hardness, while compound 7 had the maximum softness. Therefore, a few quinazoline, benzimidazole, and tetrazinethione derivatives based on pyrazoles that were synthesized in our earlier work and exhibited antioxidant qualities were tested for their in vitro antiproliferative activity against the MCF7 and HCT116 cancer cell lines. The two cancer cell lines were most effectively inhibited by derivatives of sulfonamide and tetrazinethione. The molecular docking simulation toward CDK2 protein specified the best docking score of tetrazinethione 7 followed by sulfonamide derivative 4, compared to doxorubicin and roscovitine (kinase inhibitor). Most of the amino acids interacting with these compounds were involved in that interaction with the co-crystallized ligand. Their favorable oral bioavailability and drug-likeness characteristics were demonstrated by a modeling pharmacokinetics investigation. This research could help create novel antiproliferative drugs that are both efficient and selective.

Design, Synthesis, Antiproliferative Screening, and In Silico Studies of Some Pyridinyl‐Pyrimidine Candidates

ABSTRACTUsing pyrimidinethione, a new series of pyridinyl‐pyrimidine candidates was prepared by reacting with diverse carbon‐centered electrophiles like hydrazonoyl chloride, N‐arylchloroacetamide, ethyl chloroacetate, and enaminone derivatives. Some heteroannulated compounds, such as triazolopyrimidine and thiazolopyrimidine derivatives were obtained. The mass fragmentation pathways were investigated by the electron impact mass spectrometry (EI‐MS), and the molecular ion peaks (M+.) were recorded at different intensities. The in vitro antiproliferative efficacy of the prepared compounds against MCF7 and HCT116 cancer cell lines showed the highest potency of pyrimidinethione 2, triazolopyrimidine 4, and thiazolopyrimidine 10. Also, in silico studies were performed to recognize these findings. A molecular docking simulation towards the EGFR enzyme showed the best docking score of thiazolopyrimidine 10 through H‐bonding and hydrophobic interactions in comparison to the interactions of co‐crystallized ligand and doxorubicin. With DFT calculations, compound 10 exhibited the lowest energy gap and the highest softness. Among ADME simulation, compounds 7, 8, 9, and 11 exhibited desirable lead‐likeness. It is hoped that this work may affect advancing new effective antiproliferative agents.

Nutritional value, HPLC-DAD analysis and biological activities of Ceratonia siliqua L. pulp based on in vitro and in silico studies

The phytochemical, nutritional, and biological features of wild carob pulp from Tanzight (TN), Ait-Waada (AW), and Tizi-ghnayn (TG) in Azilal were studied. The results of the study reveal that the carob pulp examined has a low-fat level. AW had the most total sugar (78.34 ± 3.00%), total reducing sugar (27.20 ± 2.89%), crude fiber (14.21 ± 1.23%), sucrose (24.303 ± 0.038%), sodium (153.7 ± 18.52 mg/kg), pH (5.599 ± 0.05), and total polyphenol content (4134.50 ± 17.91 mg GAE/100 g DW). TG has higher amounts of potassium (11373 ± 153.7 mg/kg), calcium (4345 ± 7.211 mg/kg), phosphorus (3551 ± 175.1 mg/kg), magnesium (1347 ± 52.43 mg/kg), fructose (7.635 ± 0.012%), and total flavonoids (1678.08 ± 24.05 mg RE/100 g DW). TN has the highest levels of crude protein (5.607 ± 0.047%), moisture (9.33 ± 0.57%), ash (4.16 ± 0.02%), glucose (2.956 ± 0.047%), and total condensed tannins (529.61 ± 6.76 mg CE/100 g DW). The ethanol extract derived from AW exhibited noteworthy antioxidant activity, as evidenced by its total antioxidant capacity (TAC) of 1245.83 ± 26.33 µg ascorbic acid equivalent /mg extract and IC50 values of 18.45 ± 1.41 µg/mL, 124.98 ± 5.21 µg/mL, and 24.87 ± 1.30 µmol/mL for 2,2-Diphenyl-1-picrylhydrazil (DPPH), beta carotene (β-Carotene), and 2,2’-azino-bis (3-éthylbenzothiazoline-6-sulfonate) (ABTS), respectively. Furthermore, AW has demonstrated significant antibacterial activity against a variety of bacterial and fungal strains using disc diffusion and broth dilution techniques. The analysed samples also demonstrated encouraging anti-cancer effects on MDA-MB-231, MDA-MB-436, and MCF-7 cancer cell lines. The biological activities were confirmed through molecular docking analysis, identifying naringin and quercetin 3-O-β-glucoside as related compounds. Additionally, ADME analyses have revealed that all the synthetic compounds examined in this study demonstrate high intestinal absorption, meet Lipinski’s criteria, indicating their potential suitability for oral drug development. Based on these findings, wild carob pulp from Azilal province may contain bioactive compounds and nutrients.

In vitro antimicrobial, anticancer and antioxidant activities and bioactive contents of endemic Acanthus dioscoridis L. var. dioscoridis flowers from Türkiye

A. dioscoridis is a member of the Acanthaceae family and is represented by approximately 30 species. In Türkiye, 8 species, 6 of which are endemic, are distributed in Eastern and Central Anatolia. In the presented study, the antimicrobial, antiradical, and anticancer properties of flower extracts of endemic A. dioscoridis L. var. dioscoridis were investigated for the first time. The antiradical activity and phytochemical contents of this plant were also investigated. According to our study results, endemic A. dioscoridis flowers extract show anticancer activity against MCF-7, HCT-116 and LNCaP cancer cell lines, high antiradical activity against ABTS radicals, and effective antimicrobial activity against some microorganism-caused infection in humans. In conclusion, this study can be the first report about the anticancer, antiradical, and antimicrobial properties of endemic A. dioscoridis L. var. dioscoridis flower extracts.

In Silico Analysis of Curcumin's Targeted Cancer Therapy: Folate Receptor Pathways and Molecular Interaction Insights.

This study explores the therapeutic potential of curcumin (CUR) in cancer therapy, specifically examining its targeted transport through folate receptors and its interaction with certain proteins in breast cancer cell lines. We employed molecular docking technique to assess the binding affinities of CUR with proteins 1H1Q, 1UOM, 4JDD, 5U2D and MCF10A normal breast epithelial cell line protein 5UGB. Out of these, the CUR-1H1Q complex exhibited the greatest binding affinity. To assess the stability of this complex in a biological setting, we conducted molecular dynamics simulations of the 1H1Q-CUR complex for a duration of 100ns. The simulations demonstrated an extremely stable Cα-backbone, exhibiting a consistently low root mean square deviation. The radius of gyration measurements suggested a condensed structure with specific areas of flexibility. The simulation revealed a consistent hydrogen bond between CUR and 1H1Q, indicating a robust and long-lasting interaction between the two molecules. The results indicate that the cytotoxicity of curcumin on MCF7 cancer cell lines is mainly affected by its interactions with several proteins found in these cancer cells. Among the four proteins tested, 1H1Q has the greatest influence. The high affinity of these proteins for curcumin, which results in the creation of stable complexes, seems to trigger cell death. Curcumin's biocompatibility and toxicological effects were investigated in both normal and cancerous cell lines. The study revealed enhanced biocompatibility and potential toxicity in cancerous cell lines, while demonstrating reduced toxicity in normal cell lines.

Design and Synthesis of Propargyloxy Functionalized Pyrazole-Based Aurones: Exploring Their Potent Anticancer Properties Against AGS and MCF-7 Cell Lines.

FDA-approved numerous commercial and natural drugs used in cancer treatment feature either pyrazole or alkyne moieties. On the basis of this, we designed and synthesized 20 novel propargyloxy-substituted pyrazole-based aurones (10a-j and 11a-j) and evaluated for their anticancer potential against cancerous MCF-7 and human gastric adenocarcinoma (AGS)cell lines, as well as normal cell line human embryonic kidney 293 (HEK-293), through MTT assay. Among these tested compounds, five (10d-f, 11e, and 11f) displayed potent cytotoxic properties for AGS cancer cell line with IC50 values ranging from 19.7 to 28.5µM, better than the reference drugs leucovorin (IC50=30.8µM) and oxaliplatin (IC50=29.8µM). Furthermore, compounds 10b, 10c, 11a, 11c, and 11d demonstrated a significant cytotoxic potential against the MCF-7 cancer cell line with a single-digit micromolar IC50 potency (4.8-8.5µM) compared to the standard drug paclitaxel (IC50=19.7µM). The cytotoxic studies of above selected potent active hybrid compounds, against HEK-293, normal cell line, further highlight the potential use of 10c molecule (IC50=4.8µM against MCF-7 cells) as an anticancer agent for breast cancer with a selectivity index of 2.597. The cytotoxic results were further supported by the molecular docking studies.

Telomerase inhibiting phytochemicals derived from Blumea eriantha for cancer treatment: A comprehensive computational analysis

BackgroundOne potential treatment target for cancer cells is telomerase, an essential enzyme involved in the longevity of cancer cells. Current cancer treatments targeting telomerase often involve synthetic drugs with significant side effects, necessitating alternative approaches such as plant-based therapeutics. This study investigates the anti-telomerase activity of twelve phytochemicals derived from Blumea eriantha for cancer treatment. MethodsWe examined the binding relationships between telomerase and the phytochemicals by performing molecular docking using Glide – Schrödinger, CB-Dock2 (Covalent Blind Docking 2), and Achilles Blind Docking. To further assess the interaction and stability of these phytochemicals and predict their behavior in a biological environment when targeting telomerase, we conducted molecular dynamic simulations using Desmond–Schrödinger. A comprehensive pharmacokinetic analysis using SwissADME and pkCSM (Pharmacokinetics and Toxicity by Computational Structure-based Models) supported these results by determining the drug-like qualities of these phytochemicals. The study further went on to identify synergistic treatment combinations using the Handy Recommendation Algorithm for Cancer Synergy (HRACS), where certain pairs of phytochemicals demonstrated enhanced anti-cancer efficacy against telomerase protein in A549 and MCF-7 cancer cell lines, suggesting that combinatorial therapy techniques may have potential. ResultsAmong the phytochemicals evaluated, Tyrphostin AG494 demonstrated the highest binding affinity to telomerase, as evidenced by its lowest interaction energy, with a Glide – Schrödinger Docking Score of -8.802 kcal/mol and a CB-Dock2 and Achilles Blind Docking Score of -8.5 kcal/mol. The phytochemical also exhibited a robust binding affinity mediated by consistent magnesium metal ion interactions involving key residues such as Asp251, Asp252, Ile252, and Asp343, along with additional hydrogen bonding and water-mediated contacts that enhance its stability and selectivity. Furthermore, all the phytochemicals, except Quassimarin, demonstrated various drug-like ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) parameters and validated Lipinski's rule of five, Veber, and Egan drug-likeness rules. ConclusionTyrphostin AG494 is the most effective natural phytochemical for inhibiting telomerase, exhibiting excellent binding affinity and stability, strong ADMET properties, and a safe toxicity profile. Therefore, following experimental validation, Tyrphostin AG494 is the most suitable and prospective candidate for telomerase inhibition and cancer therapy.

Design, Synthesis, Anticancer, Antimicrobial and Molecular Docking Studies of Substituted 2-[2,4-Bis-(1-phenyl-1H-[1,2,3]triazol-4-ylmethoxy)phenyl]-1H-benzoimidazole Derivatives

In this work, a novel series of substituted 2-[2,4-bis-(1-phenyl-1H-[1,2,3]triazol-4-ylmethoxy)-phenyl]-1H-benzoimidazole derivatives (9a-o) has been designed and synthesized. These new compounds were subjected to analyze the cytotoxicity assays against MCF-7 (breast cancer), HeLa (cervical cancer) and PC-3 (prostrate cancer) cancer cell lines. Among them, compound 9m was most prominent against all cancer cell lines and compounds 9b, 9g, 9j, 9k, 9n and 9o displayed effective inhibition of the cancer cell lines. Meanwhile, the synthesized 1,2,3-triazole derivatives (9a-o) were evaluated for in vitro antibacterial and antifungal activity against Gram-positive bacteria and Gram-negative bacteria as well as fungi, among them compound 9m shows efficient activity. Furthermore, molecular docking investigations were conducted on the newly developed derivative compounds (9a-o), in conjunction with the standard drug doxorubicin, targeting the EGFR kinase protein (PDB ID: 3W33). Compounds 9a and 9m demonstrated exceptional binding energies of -12.1 kcal/mol and -12.2 kcal/mol, respectively, unveiling their superior binding affinity compared to doxorubicin.

Therapeutic Potential of Rare Sesterterpenoids from Aspergillus Variecolor Strain SDG and Docking Studies.

Ethyl acetate extract of the cultures of the soil-derived filamentous fungus, Aspergillus variecolor SDG strain from Nallamala forest resulted in the isolation of extremely rare sesterterpenoids, stellatic acid (1) and andilesin C (2). We report a thorough chemical characterization of these compounds using various spectroscopic techniques and evaluation of their in vitro preclinical therapeutic potential. Stellatic acid exhibits potent antioxidant activity with an IC50 of 38 μg/mL and significant anticancer activity against HeLa, HepG2, MCF7, and A549 cancer cell lines with an IC50 of 7-12 μM. On the other hand, andilesin C displayed moderate cytotoxicity against DU145 and B16F10 cancer cell lines but lacked antioxidant activity. Furthermore, the potential hypoglycemic property of stellatic acid was evaluated by measuring its inhibitory effect against α-glucosidase. It exhibited tenfold potency against yeast α-glucosidase (IC50 101.73 μg/mL) than mammalian α-glucosidase (IC50 1000.00 μg/mL). Docking studies were also performed to suggest the interaction mode of stellatic acid in the α-glucosidase enzyme active site. Notably, yeast α-glucosidase shows a higher affinity towards stellatic acid than mammalian α-glucosidase (3TOP). Thus, the in vitro preclinical study of stellatic acid suggests its potential efficacy in therapeutic drug development.

Furan- and Furopyrimidine-Based Derivatives: Synthesis, VEGFR-2 Inhibition, and In Vitro Cytotoxicity.

New derivatives 4a-d, 6, 7a-d, 8a-c, 9, 11a, 11b, 12a-f, 13a-c, and 14 were synthesized and evaluated for their VEGFR-2 inhibition. Compounds 4c, 7b, and 7c showed remarkable enzyme inhibition (IC50 = 57.1, 42.5, and 52.5 nM, respectively) relative to sorafenib (IC50 = 41.1 nM) and were assessed for their cytotoxicity versus HepG2, MCF-7, A549, HT-29, and PC3 cancer cell lines in addition to WI-38. Compound 7b displayed nearly equipotent cytotoxicity against A549 and HT-29 (IC50 = 6.66 and 8.51 μM) compared to sorafenib (IC50 = 6.60 and 8.78 μM). Cell cycle analysis and apoptotic assay of 7b in the HT-29 cell line showed cellular growth arrest at the G2/M phase in addition to the induction of apoptosis. Western blot analysis of compound 7b revealed the deactivation of VEGFR-2. Moreover, a wound healing assay of 7b showed inhibition of wound closure. Additionally, molecular modeling studies of compounds 4c, 7b, and 7c were carried out.

Binding investigation of chrysin and flavone with promoter DNA sequence d(CACGTG)2: Multi spectroscopic studies and cytotoxic evaluation

Interactions of chrysin and flavone with d(CACGTG)2 DNA sequence were explored using multi spectroscopic techniques. Absorption and fluorescence spectroscopic results indicated the partial intercalation for chrysin, and flavone interact externally. The binding coefficient (Kb) values of chrysin and flavone are 105 and 104 M-1, respectively. Job plots using fluorescence data confirmed the 1:1 stoichiometry for the chrysin DNA complex, while multiple stoichiometries for the flavone DNA complex in solutions. Fluorescence lifetime analysis data showed that the average lifetime of chrysin increased while the average lifetime of flavone decreased upon complexation with DNA. Competitive displacement studies with EtBr and Hoechst 33258 data suggest partial intercalation. Circular dichroism results showed that DNA structures were perturbed upon chrysin and flavone binding. Circular dichroism and differential scanning calorimetry thermal data showed minute changes in melting temperature at 1:1 complex for chrysin-DNA, while there was no significant change in flavone DNA complex. These slight changes in melting temperatures support the non-intercalative binding of chrysin and flavone. The heat enthalpy changes of the free d(CACGTG)2 DNA increased significantly upon interaction with both chrysin and flavone. Specifically, for chrysin, ΔH1 increased from 88.07 to 196.40 kcal/mol and ΔH2 from 41.14 to 104.00 kcal/mol. In the case of flavone, ΔH1 rose from 88.07 to 127.40 kcal/mol and ΔH2 from 41.14 to 180.70 kcal/mol. The van der Waals forces and hydrophobic interactions are key contributors to the binding between d(CACGTG)2 DNA and both chrysin and flavone. The cytotoxic effect of chrysin and flavone was analyzed using an MTT assay and AO/EtBr staining. MTT data showed that they exhibited a significant antiproliferation effect against MCF-7, DU-145, and HCT-15 cancer cell lines, where flavone is most effective against DU-145 prostate cancer cells, and chrysin has more effects against MCF-7 breast cancer cells. The IC50 values of chrysin and flavone are 74.97 µM, 95.15 µM, 88.66 µM, 78.62 µM and 149.45 µM, 45.17 µM against MCF-7, HCT-15, and DU-145 respectively. Flavone compounds induced apoptosis substantially in all three cancer cell lines compared to the control cells. This study recognizes flavones as potential proapoptotic agents.

Preparation, Characterization, and Cytotoxicity Study of Nitrogen-Doped Graphene Quantum Dots Functionalized Hyaluronic Acid Loaded with Docetaxel-Catalyzed Nanoparticles for Breast Cancer Imaging and Targeting In Vitro

Many women worldwide are impacted by breast cancer that also claims many lives every year. Docetaxel (DOC) is the natural chemotherapeutic agent used most commonly for the treatment of breast cancer. However, it has some drawbacks including low water solubility, a long half-life, an unregulated rate of discharge from the target site, etc. The objective of our present research reported here was to formulate DOC-loaded hyaluronic acid (HA)-functionalized nitrogen-doped graphene quantum dots (N-GQDs) nanoconjugate (DOC@HA-SDH-NGQDs) by using the adhesive properties of succinic acid dihydrazide (SDH) as a hopeful nanocarrier system for potential breast cancer imaging and targeting. The prepared DOC@HA-SDH-NGQDs nanoparticles (NPs) demonstrated 87.58 % drug loading, 97 % drug release, and −14.5 zeta potential indicating excellent stability. The outcomes of our MTT assay showed the full biocompatibility of the produced nanoconjugate and the significant reduction in MCF7 breast cancer cell viability observed in samples of DOC-loaded HA-SDH-NGQDs NP when we compared to other formulations. The MCF7 cancer cell line was found to respond better to the DOC@HA-SDH-NGQDs nanocomposite than to the standard drug, according to the cellular uptake studies. Conclusively, our described study, we believe, is the first to describe HA-NGQDs nanotherapeutics (NTCs) with the added adhesive qualities of SDH for breast cancer imaging and treatment via pH-triggered targeted anticancer drug delivery.

Versatile silver nanoparticle using Tradescantia spathacea leaf extract: Synthesis, physiochemical, in vitro biological activity and photocatalytic evaluations

This study portrays the preparation of silver nanoparticles (AgNPs) using the leaf extract of Tradescantia spathacea (TS) through a green synthetic protocol. The green TS-AgNPs synthesized were physiochemically evaluated for its UV–Vis absorbance, IR vibrational behavior, powder diffraction nature, size and shape by HR-TEM procedures. The surface plasmon resonance (SPR) spectra of the TS-AgNPs exhibit a SPR peak maximum at 415 nm; powder XRD analysis proved the purity and crystallinity of the synthesized TS-AgNPs. Particle size resulting from HR-TEM discovered numerous spherical particles with 18 nm average size, consistent with the XRD analysis. Presence of metabolites such as alcohols, phenols,coumarins, phytols, phytosterols, tannins, glycosides, and proteins were identified with preliminary phytochemical and FTIR studies. In vitro antimicrobial evaluation demonstrated that the resulted TS-AgNPs exhibited an outstanding antimicrobial activity against both Gram-negative and Gram-positive bacteria in a dose-dependent manner. Additionally, the nanoparticles showed dose-dependent anti-biofilm activity (89.45 ± 3.56 % activity at 200 μg/mL), DPPH scavenging activity (96.5 ± 3.1 % at 200 μg/mL with an IC50 value of 43.62), and inhibition of heat-induced albumin denaturation (in vitro anti-inflammatory activity) with 61.52 ± 2.25 % at 400 µg/mL, comparable to the diclofenac standard (94.78 % at 400 μg/mL). Furthermore, the TS-AgNPs demonstrated an excellent blood compatibility, cytotoxicity against MCF-7 cancer cell lines and exhibits photocatalytic activity in degrading Congo red dye (96.19 % degradation was achieved).

Synthesis, characterisation, single crystal structure and evaluation of a redox innocent carbazate functionalized phenanthroline for antimycobacterial and anticancer activity

Development of bioactive candidates for cancer and bacterial infections are ever demanding challenges due to the resistance shown by these cancer and bacterial cells for already exposed drug molecules. Methyl carbazate derivatized phenanthroline compound 6-[2-(methoxycarbonyl)diazen-1-yl]-1,10-phenanthroline-5-one (MCDPO) is synthesized in a three step reaction from 1,10-phenanthroline. The spectroscopic features of MCDPO are studied by HRMS, IR, 1H NMR and 13C NMR, UV-visible spectroscopy. The three-dimensional molecular structure of the MCDPO is confirmed by single crystal XRD study. The MCDPO crystallized in a triclinic system P-1 space group with the following unit cell parameter: a = 5.0347(2) Å, b = 10.3509(4) Å, c = 11.8816(4) Å, α = 84.431(3)°, β = 84.172(3)°, γ = 81.380(4)°, and V = 606.92(4) Å3 at T = 133 K. The MCDPO is containing aromatic rings, hydrogen bonding donors as well as hydrogen bonding acceptor groups forming supramolecular molecular arrangements through C-H⋯O, CH⋯N, C-O⋯C, π-π and π⋯C non-covalent interactions. Electrochemical redox and electrochromic features of MCDPO are studied through cyclic voltammetry and UV-vis based spectroelectrochemistry. This compound shows good anticancer activity with IC50 values 1.438, 6.576 and 2.901 µM against 4T1, MCF-7 and PC-3 cancer cell lines respectively. The flow cytometry study on 4T1 cells suggests that the MCDPO promoted cancer cell death by inducing apoptosis, and cell cycle arrest in the G0/G1 phase. It also induces nuclear fragmentation and reactive oxygen species (ROS) generation, which was studied by DAPI, AO, and DCFH-DA based cellular staining studies by fluorescence confocal imaging. The MCDPO also studied for antibacterial activity against Escherichia Coil bacteria and Mycobacterium tuberculosis (Mtb). The MCDPO shows minimum inhibitory concentration (MIC) of 0.39 µg/mL against Mtb which is slightly better than the one of the clinically used drug candidates Ethambutol.

Design, Synthesis, and Evaluation of EA-Sulfonamides and Indazole-Sulfonamides as Promising Anticancer Agents: Molecular Docking, ADME Prediction, and Molecular Dynamics Simulations

New EA-sulfonamides and indazole-sulfonamides were synthesized, characterized, and evaluated for their anticancer activities. The target compound structures were elucidated using various spectroscopic techniques such as NMR-{1H and 13C}, infrared spectroscopy, and high-resolution mass spectrometry. The anticancer activities of the novel compounds were evaluated against four human cancer cell lines, namely A-549, MCF-7, Hs-683, and SK-MEL-28 as well as the normal cell line HaCaT, using 5-fluorouracil and etoposide as reference drugs. Among the tested compounds, 9, 10, and 13 exhibited potent anticancer activities which are better than or similar to the reference compounds 5-fluorouracil and etoposide, against the A-549, MCF-7, and Hs-683 cancer cell lines, with IC50 values ranging from 0.1 to 1 μM. Molecular docking studies of compounds 9, 10, and 13 showed a strong binding with selected protein kinase targets, which are linked to the tested cancer types. Furthermore, the analysis of the molecular dynamics simulation results demonstrated that compound 9 exhibits significant stability when bound to both JAK3 and ROCK1 kinases. This new compound has the potential to be developed as a novel therapeutic agent against various cancers.

Gene expression analysis and Anti-cancer activity of cyclophosphamide for MCF-7 and H9 cancer cell lines

Gene expression analysis and Anti-cancer activity of cyclophosphamide for MCF-7 and H9 cancer cell lines