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

K.J. Rajimon,

Rafa Almeer, T. Pooventhiran

et al.

Chemistry & Biodiversity, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 16, 2024

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

Language: Английский

Exploring the structure and dynamics of a fluorescent schiff base (1E,1′E)-1,1′-(1,4-phenylene) bis(N-(4-chlorophenyl) methamine: Synthesis, spectroscopic analysis, thermal, electronic and crystallographic study with biological applications DOI

K.J. Rajimon,

Abdullah Yahya Abdullah Alzahrani, Deepthi S. Rajendran Nair

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1312, P. 138546 - 138546

Published: May 4, 2024

Language: Английский

Citations

11
Unveiling the multifaceted bioactivity of copper(ii)–Schiff base complexes: a comprehensive study of antioxidant, anti-bacterial, anti-inflammatory, enzyme inhibition and cytotoxic potentials with DFT insights DOI

T.M. Dhanya,

M.R. Prathapachandra Kurup,

K.J. Rajimon

et al.

Dalton Transactions, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

The rise of various diseases demands the development new agents with antioxidant, antimicrobial, anti-inflammatory, enzyme-inhibiting, and cytotoxic properties. In this study, heterocyclic Schiff base complexes Cu(II) featuring a benzo[b]thiophene moiety were synthesized their biological activities evaluated. characterized using FT-IR, UV-Vis, EPR spectroscopy, TG-DTG analysis, magnetic moment measurements, molar conductivity elemental analyses. Density functional theory (DFT) calculations used to optimize theoretical molecular orbital energies copper complexes. exhibited square pyramidal planar geometries. Biological assays demonstrated that these generally outperformed ligands for activities. antioxidant capacity, measured via DPPH assay in methanol, was comparable those BHT ascorbic acid standards, 4BNPC showing lowest IC50 value, which attributed free OH group rather than coordination metal center. anti-bacterial activity assessed agar disc diffusion method against E. coli, P. aeruginosa, B. subtilis, S. aureus, BAC largest inhibition zone compared others ciprofloxacin as reference. anti-inflammatory activity, evaluated by HRBC membrane stabilization method, showed complex had moderate similar diclofenac. Enzyme studies α-amylase revealed highest values, surpassing ligands. Cytotoxicity Trypan blue exclusion DLA HepG2 cancer cell lines, MTT H9c2 human cells. BMPC superior cytotoxicity at both high low concentrations normal line. Among tested compounds, BNPC cells, while greatest higher concentrations, particularly reaching nearly 100% death 200 μg mL-1 lines. This suggests is promising candidate further pharmacological research,

Language: Английский

Citations

2
Synthesis, characterization, and biophysical and chemical properties of benzo[b]thiophene derivatives and their metal complexes DOI

T.M. Dhanya,

K.J. Rajimon,

Jibin K. Varughese

et al.

New Journal of Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

Urgent need for new treatments to combat rising health issues. Research focuses on compounds that fight oxidation, microbes, inflammation, while targeting specific cells and blocking harmful enzymes.

Language: Английский

Citations

1
Computational Investigation and Antimicrobial Activity Prediction of Potential Antiviral Drug DOI

V. Sasikala,

V. Balachandran,

N. Elangovan

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1323, P. 140711 - 140711

Published: Nov. 10, 2024

Language: Английский

Citations

8
Synthesis, characterization, DFT, AMDET and molecular docking reveals the binding mechanism of hydroxyl containing bis-Schiff base derivatives: An approach toward Alzheimer disease DOI Creative Commons

Sajeela Arif,

Shoaib Khan,

Tayyiaba Iqbal

et al.

Results in Chemistry, Journal Year: 2024, Volume and Issue: 10, P. 101706 - 101706

Published: Aug. 1, 2024

One of the major neurodegenerative disorders, Alzheimer's disease (AD) was targeted in current study synthesizing bis-Schiff bases derivatives. All synthesized scaffolds were found to have a range IC50 values (2.50 ± 0.10 µM 19.20 µM) for AChE and (3.60 19.90 0.20 BuChE enzyme comparison reference drug donepezil (10.10 11.50 µM). Among members novel series, analogue 9 exhibited surpassing potential against both enzymes. Additionally, anti-fungal anti-bacterial also determined, where analog showed higher inhibition (46.5 %) 8 displayed strong (35.5 as anti-bacterial. Furthermore, silico molecular docking approach employed explore linkage between active site proteins ligands. ADMET analysis conducted this predicted nature lead compounds. The reactivity potent compounds attack electrophile nucleophile elucidated via DFT. Moreover, basic structural skeleton derivatives characterized through modern methods structure elucidation such HREI-MS, 1H NMR 13C NMR.

Language: Английский

Citations

7
Structural, spectroscopic, and biological properties of an asymmetric Cu (II) Schiff-base complex: Synthesis, DNA/BSA interactions, and antimicrobial potential with experimental and computational insights DOI

K.J. Rajimon,

Rafa Almeer, T. Pooventhiran

et al.

Polyhedron, Journal Year: 2024, Volume and Issue: 265, P. 117277 - 117277

Published: Nov. 6, 2024

Language: Английский

Citations

4
Synthesis, spectroscopic, computational, topology, and molecular docking studies on N,N'-(4-methyl-1,3-phenylene)bis(1-(2,4-dichlorophenyl)methanimine) DOI

T. Sankar Ganesan,

N. Elangovan,

Ranjith P. Karuvalam

et al.

Molecular Physics, Journal Year: 2024, Volume and Issue: unknown

Published: Oct. 29, 2024

The study extensively examined N,N'-(4-methyl-1,3-phenylene)bis(1-(2,4-dichlorophenyl)methanimine) (6D). Advanced spectroscopic techniques, including IR, Raman, NMR, and UV-VIS spectroscopies, were employed to analyse the molecule. Schiff base was ultimately confirmed using NMR spectrum analysis. revealed a notable bathochromic change in compound, indicating their electronic transitions. By HOMO–LUMO bond gap titled compound reactivity sites identified. 6D band is 3.70 eV. Various wave function investigations like MESP, HOMO–LUMO, RDG, ELF, LOL, ALIE conducted elucidate distribution of charge, providing valuable insights into behaviour molecules. biological probability synthesised assessed docking study. Using MEP investigations, we confirm nucleophilic electrophilic attacking sites. In study, protein Bovine cytochrome bc1 complex stigma Tellin bound (PDB ID–1PP9) downloaded. identified most stable minimum binding energy –6.26 kcal/mol.

Language: Английский

Citations

3
Design, Synthesis, Biocompatibility, molecular docking and molecular dynamics studies of novel Benzo[b]thiophene-2-carbaldehyde derivatives targeting human IgM Fc Domains DOI

K.J. Rajimon,

Abdullah Yahya Abdullah Alzahrani, T. Pooventhiran

et al.

Bioorganic Chemistry, Journal Year: 2025, Volume and Issue: 156, P. 108206 - 108206

Published: Jan. 23, 2025

Language: Английский

Citations

0
Comprehensive Analysis of Density of States (DOS), UV-Visible, NMR Spectroscopy, and Molecular Electrostatic Potential (MEP) of RU-486 and its Derivatives (Ph, KOH, NO₂, OH) in Relation to Their Effects on Breast Cancer DOI
Hanifi Kebiroglu, Fermin Ak

Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi, Journal Year: 2025, Volume and Issue: 30(1), P. 46 - 60

Published: April 28, 2025

In this study, a comprehensive analysis was conducted on RU-486 (Mifepristone) and its derivatives (Ph, KOH, NO₂, OH), focusing their potential effectiveness against breast cancer. The included Density of States (DOS) optimization, UV-Visible spectroscopy, Nuclear Magnetic Resonance (NMR) Molecular Electrostatic Potential (MEP) mapping. electronic structures stabilities these molecules were examined through DOS, revealing how different functional groups influence properties. spectroscopy identified shifts in absorption maxima, which correspond to changes transitions due functionalization. NMR provided insights into the chemical environments specific nuclei, offering detailed information molecular geometry distribution. MEP mapped electrostatic across surfaces, pinpointing regions electrophilic nucleophilic reactivity. Collectively, analyses have enhanced understanding properties, reactivity, pharmaceutical applications cancer treatment.

Language: Английский

Citations

0
Comprehensive Assessment of Schiff Base Derived from 4-Chloroaniline and 2-Formylphenol: Molecular Architecture, Experimental with Computational Bioactivity Profiling, Emphasizing Anticancer Efficacy Against Pulmonary and Mammary Carcinoma Cell Models DOI

K.J. Rajimon,

Hamed A. El‐Serehy,

Neha Kannan

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1322, P. 140590 - 140590

Published: Nov. 2, 2024

Language: Английский

Citations

2