Targeting two potential sites of SARS-CoV-2 main protease through computational drug repurposing

Archisha Prakash, Subhomoi Borkotoky and Vikash Kumar Dubey

Journal of Biomolecular Structure and Dynamics, 2023, 41, 3014
DOI: 10.1080/07391102.2022.2044907

Searching for AChE inhibitors from natural compounds by using machine learning and atomistic simulations

Quynh Mai Thai, T. Ngoc Han Pham, Dinh Minh Hiep, Minh Quan Pham, Phuong-Thao Tran, Trung Hai Nguyen and Son Tung Ngo

Journal of Molecular Graphics and Modelling, 2022, 115, 108230
DOI: 10.1016/j.jmgm.2022.108230

Machine Learning First Response to COVID-19: A Systematic Literature Review of Clinical Decision Assistance Approaches during Pandemic Years from 2020 to 2022

Goizalde Badiola-Zabala, Jose Manuel Lopez-Guede, Julian Estevez and Manuel Graña

Electronics, 2024, 13, 1005
DOI: 10.3390/electronics13061005

Mechanism of non-competitive inhibition of the SARS-CoV-2 3CL protease dimerization: Therapeutic and clinical promise of the lichen secondary metabolite perlatolinic acid

Lorenza Fagnani, Pierangelo Bellio, Antonio Di Giulio, Lisaurora Nazzicone, Roberto Iorio, Sabrina Petricca, Nicola Franceschini, Laura Bertarini, Donatella Tondi and Giuseppe Celenza

Heliyon, 2024, 10, e38445
DOI: 10.1016/j.heliyon.2024.e38445

Review on toxicology and activity of tomato glycoalkaloids in immature tomatoes

Li-hao Wang, De-hong Tan, Xue-song Zhong, Mei-qi Jia, Xue Ke, Yu-mei Zhang, Tong Cui and Lin Shi

Food Chemistry, 2024, 447, 138937
DOI: 10.1016/j.foodchem.2024.138937

Tribuloside acts on the PDE/cAMP/PKA pathway to enhance melanogenesis, melanocyte dendricity and melanosome transport

Yan Cao, Jinpeng Lv, Yan Tan, Ruolin Chen, Xiaoxue Jiang, Duo Meng, Kun Zou, Min Pan and Liming Tang

Journal of Ethnopharmacology, 2024, 323, 117673
DOI: 10.1016/j.jep.2023.117673

Evaluating the protein–protein binding via the fast pulling of ligand scheme

Hoang Anh Nguyen, Van V. Vu, Vi-Khanh Truong, Lam Huynh, Geoge Binh Lenon and Son Tung Ngo

Chemical Physics Letters, 2025, 871, 142136
DOI: 10.1016/j.cplett.2025.142136

Designing Potential Inhibitors of SARS-CoV-2 Mpro Using Deep Learning and Steered Molecular Dynamic Simulations

Nguyen Minh Tam, Linh Hoang Tran, Quan V. Vo, Minh Quan Pham and Huong Thi Thu Phung

J. Comput. Biophys. Chem., 2023, 22, 525
DOI: 10.1142/S2737416523500242

Upgrading nirmatrelvir to inhibit SARS-CoV-2 Mpro via DeepFrag and free energy calculations

Nguyen Minh Tam, Trung Hai Nguyen, Minh Quan Pham, Nam Dao Hong, Nguyen Thanh Tung, Van V. Vu, Duong Tuan Quang and Son Tung Ngo

Journal of Molecular Graphics and Modelling, 2023, 124, 108535
DOI: 10.1016/j.jmgm.2023.108535

Polarizable MD and QM/MM investigation of acrylamide-based leads to target the main protease of SARS-CoV-2

Jorge Nochebuena and G. Andrés Cisneros

The Journal of Chemical Physics, 2022, 157
DOI: 10.1063/5.0123698

A high-throughput screening system for SARS-CoV-2 entry inhibition, syncytia formation and cell toxicity

Shine Varghese Jancy, Santhik Subhasingh Lupitha, Aneesh Chandrasekharan, Shankara Narayanan Varadarajan, Shijulal Nelson-Sathi, Roshny Prasad, Sara Jones, Sreekumar Easwaran, Pramod Darvin, Aswathy Sivasailam and Thankayyan Retnabai Santhoshkumar

Biol Proced Online, 2023, 25
DOI: 10.1186/s12575-023-00214-1