Department of Pharmacy
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Item Folic acid-conjugated ferulic acid-entangled single-walled carbon nanotubes: a targeted therapeutic approach for effective breast cancer treatment(Elsevier, 2025-09) Murugesan, SankaranarayananBreast cancer remains one of the major causes of cancer-related deaths in the world for women, which emphasizes the need for better treatment approaches. Conventional therapies target both cancerous as well as normal cells, which can lead to serious adverse effects. This research aimed to develop a targeted therapy employing a new folic acid-conjugated Ferulic Acid-Entangled Single-Walled Carbon Nanotubes (FA-FeA-SWCNTs) formulation to maximize treatment specificity and reduce off-target effects. The efficiency of the FA-FeA-SWCNTs formulation against breast cancer is assessed in this study. Molecular modelling studies were performed to predict the mechanism of action of ferulic acid. FA-FeA-SWCNTs particle size analysis, FTIR, XRD, and SEM were assessed to confirm the formulation tethered to single-walled carbon nanotubes (SWCNTs). MTT assay against MCF-7 cells and CAM assays in chicken eggs were executed to measure cytotoxicity and evaluate anti-angiogenesis efficacy. Sub-acute oral toxicity by OECD 407 guidelines and DMBA-induced breast cancer models in female Wistar rats were used to examine the in vivo anticancer efficacy. The potential therapeutic mechanism was suggested by the study's finding that the Ferulic Acid strongly interacted with mitogen-activated protein kinase (MAPK). The formulation showed excellent-, stability, and suitable particle size. Through in vitro tests, substantial anti-angiogenic effects (71.2 % inhibition) and significant cytotoxicity (IC50 of 19.60 μg/mL) were identified. Subacute toxicity tests verified a favorable safety profile, and in vivo, the formulation successfully decreased tumor growth and improved overall wellness, making it a viable option for more clinical investigation.Item Design, synthesis, graph theoretical analysis and molecular modelling studies of novel substituted quinoline analogues as promising anti-breast cancer agents(Springer, 2022-08) Murugesan, SankaranarayananThe most promising class of heterocyclic compounds in medicinal chemistry are those with the quinolin-2-one nucleus. It is a versatile heterocyclic molecule that has been put together with numerous pharmaceutical substances and is crucial in the creation of anticancer medications. In this view, the present research work deals with design, synthesis, and characterization of various analogous of quinolin-2-one nucleus and evaluation of their anticancer activity against MCF-7 cells (adenoma breast cancer cell line). Fourteen new compounds have been synthesised using suitable synthetic route and are characterized by FTIR, 1H NMR, 13C NMR and Mass spectral data. Molecular docking studies of the title compounds were carried out using PyRx 0.8 tool in AutoDock Vina program. All the synthesised compounds were exhibited well conserved hydrogen bonding with one or more amino acid residues in the active pocket of EGFR tyrosine kinase (PDB ID: 1m17). The docking score of the derivatives ranged from − 6.7 to − 9.5 kcal mol−1, standard drug Imatinib with − 9.6 kcal mol−1 and standard active ligand 4-anilinoquinazoline with − 7.7 kcal mol−1. The designed compound IV-A1 showed least binding energy (− 9.5 kcal mol−1) against EGFR tyrosine kinase receptor. Further, top scored compound, IV-A1 found to be most significant against MCF-7 cells with IC50 value of 0.0870 µM mL−1, TGI of 0.0958 µM mL−1, GI50 of 0.00499 µM mL−1, LC50 of 1.670 µM mL−1.Item Design, synthesis, and biological evaluation of novel quinoxaline aryl ethers as anticancer agents(Wiley, 2024-03) Murugesan, SankaranarayananWe designed and synthesized thirty novel quinoxaline aryl ethers as anticancer agents, and the structures of final compounds were confirmed with various analytical techniques like Mass, 1H NMR, 13C NMR, FTIR, and elemental analyses. The compounds were tested against three cancer cell lines: colon cancer (HCT-116), breast cancer (MDA-MB-231), prostate cancer (DU-145), and one normal cell line: human embryonic kidney cell line (HEK-293). The obtained results indicate that two compounds, FQ and MQ, with IC50 values < 16 μM, were the most active compounds. Molecular docking studies revealed the binding of FQ and MQ molecules in the active site of the c-Met kinase (PDB ID: 3F66, 1.40 Å). Furthermore, QikProp ADME prediction and the MDS analysis preserved those critical docking data of both compounds, FQ and MQ. Western blotting was used to confirm the impact of the compounds FQ and MQ on the inhibition of the c-Met kinase receptor. The apoptosis assays were performed to investigate the mechanism of cell death for the most active compounds, FQ and MQ. The Annexin V/7-AAD assay indicated apoptosis in MDA-MB-231 cells treated with FQ and MQ, with FQ (21.4%) showing a higher efficacy in killing MDA-MB-231 cells than MQ (14.25%). The Caspase 3/7 7-AAD assay further supported these findings, revealing higher percentages of apoptotic cells for FQ-treated MDA-MB-231 cells (41.8%). The results obtained from the apoptosis assay conclude that FQ exhibits better anticancer activity against MDA-MB-231 cells than MQ.Item Computational screening of some phytochemicals to identify best modulators for ligand binding domain of estrogen receptor alpha(Bentham Science, 2024-06) Murugesan, SankaranarayananThe peculiar aim of this study is to discover and identify the most effective and potential inhibitors against the most influential target ERα receptor by in silico studies of 45 phytochemicals from six diverse ayurvedic medicinal plants. Methods: The molecular docking investigation was carried out by the genetic algorithm program of AutoDock Vina. The molecular dynamic (MD) simulation investigations were conducted using the Desmond tool of Schrödinger molecular modelling. This study identified the top ten highest binding energy phytochemicals that were taken for drug-likeness test and ADMET profile prediction with the help of the web-based server QikpropADME. Results: Molecular docking study revealed that ellagic acid (-9.3 kcal/mol), emodin (-9.1 kcal/mol), rhein (-9.1 kcal/mol), andquercetin (-9.0 kcal/mol) phytochemicals showed similar binding affinity as standard tamoxifen towards the target protein ERα. MD studies showed that all four compounds possess comparatively stable ligand-protein complexes with ERα target compared to the tamoxifen-ERα complex. Among the four compounds, phytochemical rhein formed a more stable complex than standard tamoxifen. ADMET studies for the top ten highest binding energy phytochemicals showed a better safety profile. Conclusion: Additionally, these compounds are being reported for the first time in this study as possible inhibitors of ERα for treating breast cancer, according to the notion of drug repurposing. Hence, these phytochemicals can be further studied and used as a parent core molecule to develop innovative lead molecules for breast cancer therapy.Item In silico studies of phytoconstituents to identify potential inhibitors for erα protein of breast cancer(Bentham Science, 2025-02) Murugesan, SankaranarayananIt is noteworthy that a wide array of plants and nutraceuticals are effectively utilized in the treatment of various cancers, demonstrating potent effects on different cancer targets with fewer side effects. Notably, estrogen alpha has been identified as a crucial factor in breast cancer cell proliferation. Agents that can antagonize its action hold promise as potential drug leads for the treatment of breast cancer.