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

In silico Repurposing of FDA-Approved Drugs as Multi-target Inhibitors of Glioblastoma DOI Creative Commons
Ridwan Abiodun Salaam, Funmilayo I. D. Afolayan,

Damilare Adebayo Olaniyi

et al.

Scientific African, Journal Year: 2025, Volume and Issue: unknown, P. e02582 - e02582

Published: Feb. 1, 2025

Language: Английский

Citations

0
Exploring Spirocyclic Isoquinoline-Piperidine Compounds in Tuberculosis Therapy: ADMET Profiling, Docking, DFT, MD Simulations, and MMGBSA Analysis DOI

Sri Mounika Bellapukonda,

Siva Singothu,

Anuradha Singampalli

et al.

Computational Biology and Chemistry, Journal Year: 2025, Volume and Issue: 118, P. 108447 - 108447

Published: April 5, 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