Publications

First Author / Corresponding Author

16. HPLC Profile‐Based Chemometric Discrimination of Cinnamomum cassia by Geographic Origin

Bui Thi Lan Phuong, Hoang Trung Tung, Do Khanh Linh, Nguyen Minh Tuan, Vu Hong Phuc, Nguyen Manh Son, Nguyen Thi Kieu Anh*, Nguyen Van Phuong*

Biomedical Chromatography, 2026

[Paper] [Code/Data]

15. Enhanced prediction of beta-secretase inhibitory compounds with mol2vec technique and machine learning algorithms

Nguyen Thu Hang, Nguyen Dang Duy, Thai Doan Hoang Anh, Lai Thi Ngoc Mai, Nguyen Thi Bich Loan, Nguyen Thanh Cong, Nguyen Van Phuong*

SAR and QSAR in Environmental Research, 2024

[Paper]

14. In silico screening of Fyn kinase inhibitors using classification-based QSAR model, molecular docking, molecular dynamics and ADME study

Nguyen Thu Hang, Thai Doan Hoang Anh, Le Nguyen Thanh, Nguyen Viet Anh, Nguyen Van Phuong*

Molecular Diversity, 2024

[Paper] [Code/Data]

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

Nguyen Thu Hang, Than Thi Kieu My, Le Thi Van Anh, Phan Thi Van Anh, Thai Doan Hoang Anh, Nguyen Van Phuong*

Molecular Diversity, 2024

[Paper]

12. Deep eutectic solvent combined with soybean as an efficient approach to enhance the content of apigenin in the Chrysanthemum indicum L. extract

Nguyen Thu Hang, Dau Thi Thu Ha, Ngo Hang Nga, Nguyen Van Phuong*

Food Chemistry, 2024

[Paper]

11. Optimization of β-cyclodextrin based ultrasonic-assisted extraction of apigenin and luteolin from celery seed using support vector regression and different nature-inspired optimization algorithms

Nguyen Thu Hang, Than Thi Kieu My, Bui Thi Thom, Truong Minh Nghia, Nguyen Van Phuong*

Chemical Engineering Communications, 2024

[Paper]

10. Investigation of the mechanism of action of chemical constituents of celery seed against gout disease using network pharmacology, molecular docking, and molecular dynamics simulations

Nguyen Thu Hang, Do Khai Han, Than Thi Kieu My, Nguyen Van Phuong*

Journal of Biomolecular Structure and Dynamics, 2024

[Paper]

9. Towards safer and efficient formulations: Machine learning approaches to predict drug-excipient compatibility

Nguyen Thu Hang, Nguyen Thanh Long, Nguyen Dang Duy, Nguyen Ngoc Chien, Nguyen Van Phuong*

International Journal of Pharmaceutics, 2024

[Paper] [Code/Data]

8. Optimization of β-Cyclodextrin-Assisted Extraction of Apigenin and Luteolin from Chrysanthemum indicum L. Using Response Surface Methodology Combined with Different Optimization Algorithms and Evaluation of Its Antioxidant Capacity

Nguyen Thu Hang (a), Nguyen Thu Hang (b), Nguyen Van Phuong*

Chemistry & Biodiversity, 2023

[Paper]

7. Flavonoids as potential agents for development of multi‐target drugs for covid‐19 treatment: An in silico study

Nguyen Thu Hang, Nguyen Van Phuong*

Vietnam Journal of Chemistry, 2022

[Paper]

6. Green extraction of apigenin and luteolin from celery seed using deep eutectic solvent

Nguyen Thu Hang, Trieu Thi Tu Uyen, Nguyen Van Phuong*

Journal of Pharmaceutical and Biomedical Analysis, 2022

[Paper]

5. Application of multivariate linear regression models for selection of deep eutectic solvent for extraction of apigenin and luteolin from Chrysanthemum indicum L.

Nguyen Thu Hang, Vu Thi Huyen Trang, Nguyen Van Phuong*

Phytochemical Analysis, 2021

[Paper]

4. Spectrum–effect relationship between high‐performance thin‐layer chromatography data and xanthine oxidase inhibitory activity of celery seed extract

Nguyen Thu Hang, Le Viet Hoang, Nguyen Van Phuong*

Biomedical Chromatography, 2021

[Paper]

3. Optimization of extraction of flavonoids from shallot skin using response surface methodology based on multiple linear regression and artificial neural network and evaluation of its xanthine oxidase inhibitory activity

Nguyen Thu Hang, Ngo Minh Khoa*, Le Thi Trang Nguyen Van Phuong*

Journal of Food Measurement and Characterization, 2021

[Paper]

2. Optimization of extraction conditions of flavonoids from celery seed using response surface methodology

Nguyen Thu Hang, Nguyen Van Phuong*, Ngo Minh Khoa, Le Thi Trang

Journal of Food Measurement and Characterization, 2021

[Paper]

1. Prediction of the xanthine oxidase inhibitory activity of celery seed extract from ultraviolet–visible spectrum using machine learning algorithms

Nguyen Thu Hang, Nguyen Van Phuong*, Le Viet Hoang, Ngo Minh Khoa, Le Thi Trang

SN Applied Sciences, 2020

[Paper]

Co-Author

6. New polyesterified triterpenes from the stems of maesa membranacea and their α-glucosidase inhibitory activities

Nguyen Quoc Vuong, Huu Giap Tran, Nguyen Van Phuong, Nguyen Hoang Nam, Nguyen Thi Thu, Do Thi Ha, Janusz Malarz, Anna Stojakowska, Le Nguyen Thanh

Natural Product Research, 2025

[Paper]

5. Chemical Constituents and α-Glucosidase Inhibitory Activities of the Leaves of Embelia parviflora - In Vitro and In Silico Studies

Sy Danh Thuong, Mai Thi Hoang Anh, Nguyen Van Phuong, Chu Hoang Mau, Nguyen Huu Quan, Nguyen Thanh Cong, Le Nguyen Thanh

Life, 2025

[Paper]

4. Chemical Constituents of Adinandra glischroloma Hand.–Mazz. and Their Chemotaxonomic Significance

Pho Thi Thuy Hang, Nguyen Thi Thu Nga, Sy Danh Thuong, Le Nguyen Thanh, Nguyen Van Phuong, Chu Hoang Mau, Nguyen Huu Quan

Biochemical Systematics and Ecology, 2024

[Paper]

3. New Insights into the Chemical Composition of Piper spp. Collected in the Northern Region of Vietnam

Quang Hung Nguyen, Thanh Tung Nguyen, Van Truong Do, Thi Thu Ha Chu, Huy Thai Tran, Sinh Khang Nguyen, Phuong Hanh Nguyen, Thi Hien Nguyen, Ngoc Diep Le, Duc Thinh Nguyen, Thi Phuong Thao Nguyen, Nguyen Van Phuong,Thai An Nguyen, Oleh Koshovyi, Ain Raal

Biochemical Systematics and Ecology, 2024

[Paper]

2. Chemical Constituents, Cytotoxicity, and Molecular Docking Studies of Tetragonula iridipennis Propolis

Diep Thi Lan Phuong, Nguyen Thanh Cong, Nguyen Van Phuong, Nguyen Thi Hue, Nguyen Quoc Vuong, Nguyen Thi Phuong Lien, Duc Viet Ho, Nguyen Le Tuan, Nguyen Thị Nghia, Vo Thi Thanh Tuyen, Nguyen Thu Hang, Le Thanh

Natural Product Communications, 2023

[Paper]

1. Antimicrobial, Cytotoxic, and α-Glucosidase Inhibitory Activities of Ethanol Extract and Chemical Constituents Isolated from Homotrigona apicalis Propolis — In Vitro and Molecular Docking Studies

Diep Thi Lan Phuong, Nguyen Van Phuong, Nguyen Le Tuan, Nguyen Thanh Cong, Nguyen Thu Hang, Le Nguyen Thanh, Vu Thi Hue, Nguyen Quoc Vuong, Nguyen Thi Thu Ha, Milena Popova, Boryana Trusheva, Vassya Bankova

Life, 2023

[Paper]

Book Chapters

1. Deep learning and generative models for drug discovery: techniques and current achievements
in Revolutionizing Drug Development: Harnessing AI and Computational Biology

Hoang Manh Ha, Pham Thi Ha Anh, Nguyen Van Phuong

Academic Press, 2026

[Book Chapter]

Preprints

1. Adapting Language Models for Retrosynthesis Prediction

Nguyen Van Phuong, Long Nguyen Thanh, Ha Hoang Manh, Ha Anh Pham Thi, Thanh Le Nguyen, Viet Anh Nguyen

ChemRxiv, 2024

[Preprint]

Reviews

To be updated...

First Author / Corresponding Author

16. HPLC Profile‐Based Chemometric Discrimination of Cinnamomum cassia by Geographic Origin

15. Enhanced prediction of beta-secretase inhibitory compounds with mol2vec technique and machine learning algorithms

14. In silico screening of Fyn kinase inhibitors using classification-based QSAR model, molecular docking, molecular dynamics and ADME study

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

12. Deep eutectic solvent combined with soybean as an efficient approach to enhance the content of apigenin in the Chrysanthemum indicum L. extract

11. Optimization of β-cyclodextrin based ultrasonic-assisted extraction of apigenin and luteolin from celery seed using support vector regression and different nature-inspired optimization algorithms

10. Investigation of the mechanism of action of chemical constituents of celery seed against gout disease using network pharmacology, molecular docking, and molecular dynamics simulations

9. Towards safer and efficient formulations: Machine learning approaches to predict drug-excipient compatibility

8. Optimization of β-Cyclodextrin-Assisted Extraction of Apigenin and Luteolin from Chrysanthemum indicum L. Using Response Surface Methodology Combined with Different Optimization Algorithms and Evaluation of Its Antioxidant Capacity

7. Flavonoids as potential agents for development of multi‐target drugs for covid‐19 treatment: An in silico study

6. Green extraction of apigenin and luteolin from celery seed using deep eutectic solvent

5. Application of multivariate linear regression models for selection of deep eutectic solvent for extraction of apigenin and luteolin from Chrysanthemum indicum L.

4. Spectrum–effect relationship between high‐performance thin‐layer chromatography data and xanthine oxidase inhibitory activity of celery seed extract

3. Optimization of extraction of flavonoids from shallot skin using response surface methodology based on multiple linear regression and artificial neural network and evaluation of its xanthine oxidase inhibitory activity

2. Optimization of extraction conditions of flavonoids from celery seed using response surface methodology

1. Prediction of the xanthine oxidase inhibitory activity of celery seed extract from ultraviolet–visible spectrum using machine learning algorithms

Co-Author

6. New polyesterified triterpenes from the stems of maesa membranacea and their α-glucosidase inhibitory activities

5. Chemical Constituents and α-Glucosidase Inhibitory Activities of the Leaves of Embelia parviflora - In Vitro and In Silico Studies

4. Chemical Constituents of Adinandra glischroloma Hand.–Mazz. and Their Chemotaxonomic Significance

3. New Insights into the Chemical Composition of Piper spp. Collected in the Northern Region of Vietnam

2. Chemical Constituents, Cytotoxicity, and Molecular Docking Studies of Tetragonula iridipennis Propolis

1. Antimicrobial, Cytotoxic, and α-Glucosidase Inhibitory Activities of Ethanol Extract and Chemical Constituents Isolated from Homotrigona apicalis Propolis — In Vitro and Molecular Docking Studies

Book Chapters

1. Deep learning and generative models for drug discovery: techniques and current achievements in Revolutionizing Drug Development: Harnessing AI and Computational Biology

Preprints

1. Adapting Language Models for Retrosynthesis Prediction

Reviews

1. Deep learning and generative models for drug discovery: techniques and current achievements
in Revolutionizing Drug Development: Harnessing AI and Computational Biology