研究キーワード (6件)：
Bioinformatics
, Structure-based virtual screening
, MD simulation
, Fragment molecular orbital method
, Molecular modeling
, Cheminformatics
競争的資金等の研究課題 (2件)：
2024 - 2027 FMO/ML-Guided Drug Design: Accelerating Novel Inhibitor Development and Drug Discovery
2021 - 2026 Gタンパク質の超硫黄化による新奇シグナル制御とその生理的意義の解明
論文 (46件)：
Borwornlak Toopradab, Wanting Xie, Lian Duan, Kowit Hengphasatporn, Ryuhei Harada, Silpsiri Sinsulpsiri, Yasuteru Shigeta, Liyi Shi, Phornphimon Maitarad, Thanyada Rungrotmongkol. Machine learning-based QSAR and LB-PaCS-MD guided design of SARS-CoV-2 main protease inhibitors. Bioorganic & Medicinal Chemistry Letters. 2024
Aphinya Suroengrit, Van Cao, Patcharin Wilasluck, Peerapon Deetanya, Kittikhun Wangkanont, Kowit Hengphasatporn, Ryuhei Harada, Supakarn Chamni, Asada Leelahavanichkul, Yasuteru Shigeta, et al. Alpha and gamma mangostins inhibit wild-type B SARS-CoV-2 more effectively than the SARS-CoV-2 variants and the major target is unlikely the 3C-like protease. Heliyon. 2024
Saba Ali, Aamir Aman, Kowit Hengphasatporn, Lipika Oopkaew, Bunyaporn Todee, Ryo Fujiki, Ryuhei Harada, Yasuteru Shigeta, Kuakarun Krusong, Kiattawee Choowongkomon, et al. Evaluating Solubility, Stability, and Inclusion Complexation of Oxyresveratrol with Various β-cyclodextrin Derivatives Using Advanced Computational Techniques and Experimental Validation. Computational Biology and Chemistry. 2024
Nalinee Kongkaew, Kowit Hengphasatporn, Yasuteru Shigeta, Thanyada Rungrotmongkol, Ryuhei Harada. Preferential Door for Ligand Binding and Unbinding Pathways in Inhibited Human Acetylcholinesterase. The Journal of Physical Chemistry Letters. 2024
