Enhanced prediction of beta-secretase inhibitory compounds with mol2vec technique and machine learning algorithms DOI
Ngo Thu Hang, Nguyen Dang Duy, Thai Doan Hoang Anh

et al.

SAR and QSAR in environmental research, Journal Year: 2024, Volume and Issue: unknown, P. 1 - 19

Published: Dec. 20, 2024

A comprehensive computational strategy that combined QSAR modelling, molecular docking, and ADMET analysis was used to discover potential inhibitors for β-secretase 1 (BACE-1). dataset of 1,138 compounds with established BACE-1 inhibitory activities build a model using mol2vec descriptors support vector regression. The obtained demonstrated strong predictive performance (training set:

Language: Английский

Allium Sativum Bioactives Modulate AGE- RAGE Signalling Pathway to Attenuate Diabetic Microvascular Complications: An integrative computational Pharmacogenomics Approach DOI
Sabaridasan Arumugam, Karpagavel Lakshmanan

Food Bioscience, Journal Year: 2025, Volume and Issue: unknown, P. 106165 - 106165

Published: Feb. 1, 2025

Language: Английский

Citations

0
A Narrative Pharmacological Review: Current Research Status of in vivo and in vitro Applications of Natural Spice Celery Seed DOI Creative Commons
Hua Gao, Guoyue Lv,

R Huang

et al.

Natural Product Communications, Journal Year: 2025, Volume and Issue: 20(3)

Published: March 1, 2025

Celery ( Apium graveolens L. ) seeds, derived from the herbaceous plant of Apiaceae family, are valued for both their culinary and medicinal applications. These seeds utilized as a flavoring agent in various cultures also employed traditional therapies to address range ailments. Rich trace elements petroselinic acid, celery possess significant nutritional value. Additionally, they contain variety bioactive compounds demonstrate broad spectrum pharmacological activities. Topically, can act mosquito repellent antimicrobial properties. When consumed internally, it has been reported have effects such improving reproductive capacity, hepatoprotection, treatment gout, anticancer activity, antioxidant properties, anti-inflammatory effects, hypotensive action, hypolipidemic neurodegenerative diseases. Furthermore, numerous animal experiments clinical trials, no toxicity observed. This comprehensive review explores applications biological activities associated with these intriguing natural flavors, aiming delineate potential alternative therapeutic agents dietary supplements health promotion. It is anticipated that this information will serve valuable reference future development utilization seeds.

Language: Английский

Citations

0
Identification of potential FAK inhibitors using mol2vec molecular descriptor-based QSAR, molecular docking, ADMET study, and molecular dynamics simulation DOI

Nguyễn Thu Hằng,

Than Thi Kieu My,

Le Thi Van Anh

et al.

Molecular Diversity, Journal Year: 2024, Volume and Issue: 28(4), P. 2163 - 2175

Published: April 6, 2024

Language: Английский

Citations

1
Enhanced prediction of beta-secretase inhibitory compounds with mol2vec technique and machine learning algorithms DOI
Ngo Thu Hang, Nguyen Dang Duy, Thai Doan Hoang Anh

et al.

SAR and QSAR in environmental research, Journal Year: 2024, Volume and Issue: unknown, P. 1 - 19

Published: Dec. 20, 2024

A comprehensive computational strategy that combined QSAR modelling, molecular docking, and ADMET analysis was used to discover potential inhibitors for β-secretase 1 (BACE-1). dataset of 1,138 compounds with established BACE-1 inhibitory activities build a model using mol2vec descriptors support vector regression. The obtained demonstrated strong predictive performance (training set:

Language: Английский

Citations

0