Comprehensive profiling of xanthine oxidase inhibitors of Changbaishan ganoderma and its treatment of Gout disease DOI
Yang Zhou, Xuanlin Liu, Sainan Li

et al.

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 142446 - 142446

Published: April 1, 2025

Language: Английский

Molecular Dynamics Simulation Reveals Structural Insights into Isozyme Selectivity of Carbonic Anhydrase XII Inhibitors in Hypoxic Tumor Microenvironment DOI
Venkatesan Saravanan, P. Sivashanmugam, Bharath Kumar Chagaleti

et al.

Biochemical and Biophysical Research Communications, Journal Year: 2025, Volume and Issue: 753, P. 151471 - 151471

Published: Feb. 11, 2025

Language: Английский

Citations

1
Rational design of some 1,3,4 trisubstituted pyrazole-thiazole derivatives to serve as MtInhA inhibitors using QSAR, ADMET, Molecular Docking, MM-GBSA, and Molecular Dynamics Simulations approach DOI Creative Commons

Neha M. Mhetre,

Aniket L. Bhatambrekar,

D. Priya

et al.

Chemical Physics Impact, Journal Year: 2024, Volume and Issue: 9, P. 100769 - 100769

Published: Nov. 3, 2024

Language: Английский

Citations

5
Discovery of novel CDK2 inhibitors for cancer treatment: integrating ligand-based pharmacophore modelling, molecular docking, DFT, ADMET, and molecular dynamics simulation studies DOI Creative Commons
Bharath Kumar Chagaleti, Venkatesan Saravanan,

M. K. Kathiravan

et al.

Beni-Suef University Journal of Basic and Applied Sciences, Journal Year: 2024, Volume and Issue: 13(1)

Published: Nov. 25, 2024

Abstract Background The global landscape of public health faces significant challenges attributed to the prevalence cancer and emergence treatment resistance. This study addresses these by focusing on Cyclin-dependent Kinase 2 (CDK2) employing a systematic computational approach for discovery novel therapeutics. Results Initial ligand-based pharmacophore modelling, utilizing training set five reported CDK2 inhibitors, yielded robust model characterized Aro|Hyd| |Acc|Don| features. Screening this validated against ZINC database identified 1881 hits, which were further subjected molecular docking studies. top 10 compounds (Z1–Z10) selected from studies underwent Pharmacokinetic parameters Absorption, Distribution, Metabolism, Excretion Toxicity profiling, Density Functional Theory (DFT) two went 100ns dynamics (MD) simulations comparing them with standard Roscovitine. Compounds Z1 Z2 emerged as most promising, scores − 8.05 kcal/mol 8.02 kcal/mol, respectively. DFT analysis revealed minimal variations in highest occupied orbital–lowest unoccupied orbital energy gaps, indicating consistent electronic stability reactivity across candidates. MD confirmed their stable interactions CDK2, root mean square deviation (RMSD) values ranging 1.4 2.5 Å 1.5 2.4 Z2. Conclusion current research Z2, demonstrated potential potent inhibitors therapy, providing valuable insights into development more effective addressing critical need innovative therapeutic strategies treatment. Graphical abstract

Language: Английский

Citations

4
Comprehensive Profiling of Xanthine Oxidase Inhibitors Of Changbaishan Ganoderma And Its Treatment of Gout Disease DOI
Yang Zhou, Xuanlin Liu, Sainan Li

et al.

Published: Jan. 1, 2025

New techniques for extracting and screening xanthine oxidase (XOD) inhibitors from Changbaishan ganoderma have been developed to enhance the efficiency of medicinal fungi preparation. In order determine accuracy in vitro XOD inhibitor screening, we used AUF-LC-MS method screen characterize active substances. Subsequently, antigout activity ingredients was tested using molecular docking kinetics. To improve extraction isolation bioactive substances ganoderma, a comprehensive activity-oriented preparation that integrates BP neural networks, response surface methodology extraction, UNIFAC/DMD countercurrent chromatography efficiently extract isolate identified inhibitors. Additionally, enzyme kinetics analysis conducted elucidate their interactions with XOD, IC50 values Ganoderic acid I, Lucidone A, C2 Lucidenic A were determined be 16.48, 19.48, 18.36, 24.14, 19.78 mg/mL, respectively. Finally, network pharmacology elucidated anti-gout five compounds, mechanisms action discussed. This study reveals compounds potential treating gout, offering insights developing functional foods renewable energy.

Language: Английский

Citations

0
Pyrazolopyrimidine fused Thiazolidinone Hybrids as CDK2 Inhibitors: Insights from Pharmacophore Modeling, Docking, DFT and Molecular Dynamics Simulations. DOI
Bharath Kumar Chagaleti, Venkatesan Saravanan,

Ali Oubella

et al.

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 142009 - 142009

Published: March 1, 2025

Language: Английский

Citations

0
Synthesis, Characterization, DFT, and in-Silico Analysis of Isoxazole-thiazolidinone Hybrids: Reactivity and Anticancer Potential Assessed through Pharmacological Network, Molecular Dynamics, Molecular Docking, and ADMET Analysis DOI
Ali Altharawi,

Mohamed Enneiymy,

Younesse Ait Elmachkouri

et al.

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 142088 - 142088

Published: March 1, 2025

Language: Английский

Citations

0
Synthesis of novel N4-substituted and C2-disubstituted 1,4-benzothiazine-1,1-dioxide derivatives : Integrative computational strategies for breast cancer therapy DOI
Ezaddine Irrou, Younesse Ait Elmachkouri,

Soukaina El Haddad

et al.

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 142310 - 142310

Published: April 1, 2025

Language: Английский

Citations

0
Exploring Natural Compound Libraries for Breast Cancer Targets: An <i>In Silico</i> Study DOI Open Access

Devakeerthana Mantharachalam,

Bharath Kumar Chagaleti,

G. V. Anjana

et al.

Journal of Natural Remedies, Journal Year: 2025, Volume and Issue: unknown, P. 639 - 656

Published: April 4, 2025

Background: Breast cancer is a globally prevalent, heterogenous disease affecting both women and men across all ethnic groups. It complex the second most frequently diagnosed solid tumour in worldwide. The PI3K/AKT/mTOR signalling pathway plays significant role breast progression, survival, drug resistance. dysregulated approximately 20-34% of cases, making it key target for therapeutic intervention. Aim: This study aims to investigate potential natural compounds against using molecular docking studies evaluate their binding affinity interactions with proteins. Methods: Molecular was performed analyse energy, conformational changes, amino acid selected PI3K AKT. Results: Our virtual suggest that ginsenoside (-7.39 kcal/mol), nimbolide (-6.22 pristimerin (-6.28 kcal/mol) exhibit strong affinities toward PI3K, indicating as inhibitors. Additionally, (-5.52 curcumin (-5.63 (-6.07 demonstrated Conclusion: results these AKT, effective favourable may serve promising candidates targeted therapy, especially patients PI3K/Akt dysregulation. Further experimental validation required confirm efficacy. Major Findings: Nimbolide, pristimerin, demonstrate treatment by modulating PI3K/AKT pathway.

Language: Английский

Citations

0
Comprehensive profiling of xanthine oxidase inhibitors of Changbaishan ganoderma and its treatment of Gout disease DOI
Yang Zhou, Xuanlin Liu, Sainan Li

et al.

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 142446 - 142446

Published: April 1, 2025

Language: Английский

Citations

0