Halogenated Baicalein as a Promising Antiviral Agent toward SARS-CoV-2 Main Protease. - Kowit Hengphasatporn; Patcharin Wilasluck; Peerapon Deetanya; Kittikhun Wangkanont; Warinthorn Chavasiri; Peerapat Visitchanakun; Asada Leelahavanichkul; Wattamon Paunrat; Siwaporn Boonyasuppayakorn; Thanyada Rungrotmongkol; Supot Hannongbua; Yasuteru Shigeta (J. Chem. Inf. Model., 2022)

Identification of Promising Sulfonamide Chalcones as Inhibitors of SARS-CoV-2 3CLpro through Structure-Based Virtual Screening and Experimental Approaches. - Piyatida Pojtanadithee; Kowit Hengphasatporn; Aphinya Suroengrit; Siwaporn Boonyasuppayakorn; Patcharin Wilasluck; Peerapon Deetanya; Kittikhun Wangkanont; I. Putu Sukanadi; Warinthorn Chavasiri; Peter Wolschann; Thierry Langer; Yasuteru Shigeta; et al. (J. Chem. Inf. Model., 2023)

Evaluating solubility, stability, and inclusion complexation of oxyresveratrol with various β-cyclodextrin derivatives using advanced computational techniques and experimental validation. - Saba Ali; Aamir Aman; Kowit Hengphasatporn; Lipika Oopkaew; Bunyaporn Todee; Ryo Fujiki; Ryuhei Harada; Yasuteru Shigeta; Kuakarun Krusong; Kiattawee Choowongkomon; Warinthorn Chavasiri; Peter Wolschann; et al. (Comput. Biol. Chem., 2024)

Machine learning-guided design of potent darunavir analogs targeting HIV-1 proteases: A computational approach for antiretroviral drug discovery. - Hathaichanok Chuntakaruk; Kajjana Boonpalit; Jiramet Kinchagawat; Fahsai Nakarin; Tanatorn Khotavivattana; Chanat Aonbangkhen; Yasuteru Shigeta; Kowit Hengphasatporn; Sarana Nutanong; Thanyada Rungrotmongkol; Supot Hannongbua (J. Comput. Chem., 2024)

Exploring mimosamycin as a Janus kinase 2 inhibitor: A combined computational and experimental investigation. - Kamonpan Sanachai; Kowit Hengphasatporn; Supakarn Chamni; Khanit Suwanborirux; Panupong Mahalapbutr; Yasuteru Shigeta; Supaporn Seetaha; Kiattawee Choowongkomon; Thanyada Rungrotmongkol (Comput. Biol. Chem., 2025)

PaCS-Q: Python Toolkits for Path Sampling in MD and QM/MM MD Simulation. - Lian Duan; Kowit Hengphasatporn; Yasuteru Shigeta (J. Chem. Inf. Model., 2025)