Thymoquinol‐2‐O‐β‐D‐glucopyranoside: Isolation from Pulicaria Jaubertii, Anticancer Efficacy, and Comparative Apoptotic Markers Binding Studies with Thymoquinone and Thymoquinol DOI
Ghassan M. Sulaiman, Sabri Messaoudi, Hamdoon A. Mohammed

et al.

ChemistrySelect, Journal Year: 2025, Volume and Issue: 10(14)

Published: April 1, 2025

Abstract Thymoquinol‐2‐ O ‐ β ‐D‐glucopyranoside (Th‐Ol‐G) isolated from Pulicaria jaubertii was characterized by 1D‐( 1 H, 13 C, DEPT) and 2D‐(COSY, HSQC, HMBC) NMR analyses. This study provides new findings for the anticancer activity of Th‐Ol‐G compares its silico binding affinity to caspases 3 9 with corresponding aglycones, thymoquinone (Th‐One) thymoquinol (Th‐Ol). has exerted marked cytotoxicity against HCT‐116 HeLa cells (IC 50 = ± 1.2 12 0.6 µg/mL, respectively), compared effect on noncarcinogenic HEK‐293 cell value 22 1.3 µg/mL). induced apoptosis in cancer evident significant shrinkage nuclei DAPI‐stained control. markedly increased expression apoptotic markers, untreated cells. demonstrated a lower docking score −8.8 −6.3 kcal/mol Th‐One (−3.8 −3.2 kcal/mol) Th‐Ol (−4.0 −4.2 MM‐GBSA free energy values −49.1 −26.3 caspase 9, respectively. Theoretical suggest that exhibits stability strong both enzymes, sugar moiety engaging H‐bonding enzyme's amino acids. Additionally, conformational changes 9′s cavity indicate Th‐Ol‐G's stable interaction protein.

Language: Английский

Drug design, Green Synthesis, In-vitro Antibacterial and Antifungal Activities, Computational Investigation, and Molecular Docking Studies of Novel Spiro-Indoline-Pyrano-Pyrimidine and Pyrazolo Derivatives. DOI

Faiza Boukezzoula,

Oussama Khaoua,

Nora Chouha

et al.

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 141684 - 141684

Published: Feb. 1, 2025

Language: Английский

Citations

0
Identification of Potential Anticancer Phytochemicals of Piper chaba by Comprehensive Molecular Docking, Molecular Dynamics Simulation and In‐Vitro Studies DOI Open Access
Vibha Joshi, Vishwajeet Bachhar, Shashank Shekher Mishra

et al.

Chemistry & Biodiversity, Journal Year: 2025, Volume and Issue: unknown

Published: March 18, 2025

ABSTRACT Human colon cancer and prostate are the most common malignancy globally. Despite availability of many treatments, resistance to traditional medicines, such as chemotherapy radiotherapy, remains a severe obstacle in treatment. Hence, searching for new therapeutic options is utmost priority. The present investigation evaluates in‐silico in‐vitro anticancer potential phytochemicals Piper chaba . cytotoxicity results demonstrated that plant extract exhibited significant activity, with IC 50 values 12.66 ± 0.25 µg/mL HCT‐116 19.49 0.37 DU‐145. Molecular docking molecular dynamics simulations were performed explore interaction drug targets phytochemicals. Subsequently, pharmacokinetic parameters calculations evaluate drug‐likeness. Piperine exhibits highest binding affinity vascular endothelial growth factor receptor‐2 (VEGFR2) protein score −9.71 kcal/mol. Sylvatine had greater human epidermal receptor 3 (HER3) than other Isopiperine, chabamide, Piperlonguminine, Santamarine Versalide only ligand activity IKK beta (inhibitor kappa B kinase). Additionally, principal component analysis was strengthen investigation's scope. These proposed reported possess VEGFR2, HER2 inhibition. best phytochemical hits have excellent hold massive potential, opening up avenues prospective future investigations

Language: Английский

Citations

0
A Theoretical Study of Molecular Reactivity in Medicinal Chemistry: Antioxidant Properties of Isoflavonoid Lupinalbin B in its Active Forms DOI

Ikhlas Khettache,

Abdelatif Messaoudi, Serge Antonczak

et al.

Journal of the Indian Chemical Society, Journal Year: 2025, Volume and Issue: unknown, P. 101678 - 101678

Published: March 1, 2025

Language: Английский

Citations

0
Thymoquinol‐2‐O‐β‐D‐glucopyranoside: Isolation from Pulicaria Jaubertii, Anticancer Efficacy, and Comparative Apoptotic Markers Binding Studies with Thymoquinone and Thymoquinol DOI
Ghassan M. Sulaiman, Sabri Messaoudi, Hamdoon A. Mohammed

et al.

ChemistrySelect, Journal Year: 2025, Volume and Issue: 10(14)

Published: April 1, 2025

Abstract Thymoquinol‐2‐ O ‐ β ‐D‐glucopyranoside (Th‐Ol‐G) isolated from Pulicaria jaubertii was characterized by 1D‐( 1 H, 13 C, DEPT) and 2D‐(COSY, HSQC, HMBC) NMR analyses. This study provides new findings for the anticancer activity of Th‐Ol‐G compares its silico binding affinity to caspases 3 9 with corresponding aglycones, thymoquinone (Th‐One) thymoquinol (Th‐Ol). has exerted marked cytotoxicity against HCT‐116 HeLa cells (IC 50 = ± 1.2 12 0.6 µg/mL, respectively), compared effect on noncarcinogenic HEK‐293 cell value 22 1.3 µg/mL). induced apoptosis in cancer evident significant shrinkage nuclei DAPI‐stained control. markedly increased expression apoptotic markers, untreated cells. demonstrated a lower docking score −8.8 −6.3 kcal/mol Th‐One (−3.8 −3.2 kcal/mol) Th‐Ol (−4.0 −4.2 MM‐GBSA free energy values −49.1 −26.3 caspase 9, respectively. Theoretical suggest that exhibits stability strong both enzymes, sugar moiety engaging H‐bonding enzyme's amino acids. Additionally, conformational changes 9′s cavity indicate Th‐Ol‐G's stable interaction protein.

Language: Английский

Citations

0