A combination of structure-based virtual screening and experimental strategies to identify the potency of caffeic acid ester derivatives as SARS-CoV-2 3CLpro inhibitor from an in-house database

Autor: Pojtanadithee, Piyatida, Isswanich, Kulpornsorn, Buaban, Koonchira, Chamni, Supakarn, Wilasluck, Patcharin, Deetanya, Peerapon, Wangkanont, Kittikhun, Langer, Thierry, Wolschann, Peter, Sanachai, Kamonpan, Rungrotmongkol, Thanyada

Publikováno v: In Biophysical Chemistry January 2024 304

Identification of Promising Sulfonamide Chalcones as Inhibitors of SARS-CoV‑2 3CL^pro through Structure-Based Virtual Screening and Experimental Approaches.

Autor: Pojtanadithee, Piyatida, Hengphasatporn, Kowit, Suroengrit, Aphinya, Boonyasuppayakorn, Siwaporn, Wilasluck, Patcharin, Deetanya, Peerapon, Wangkanont, Kittikhun, Sukanadi, I. Putu, Chavasiri, Warinthorn, Wolschann, Peter, Langer, Thierry, Shigeta, Yasuteru, Maitarad, Phornphimon, Sanachai, Kamonpan, Rungrotmongkol, Thanyada

Publikováno v: Journal of Chemical Information & Modeling; 8/28/2023, Vol. 63 Issue 16, p5244-5258, 15p

A combination of structure-based virtual screening and experimental strategies to identify the potency of caffeic acid ester derivatives as SARS-CoV-2 3CL ^pro inhibitor from an in-house database.

Autor: Pojtanadithee P; Program in Bioinformatics and Computational Biology, Graduate School, Chulalongkorn University, Bangkok 10330, Thailand., Isswanich K; Pharmaceutical Sciences and Technology Program, Faculty of Pharmaceutical Sciences, Chulalongkorn University, Bangkok 10330, Thailand; Department of Pharmacognosy and Pharmaceutical Botany, Faculty of Pharmaceutical Sciences, Chulalongkorn University, Bangkok 10330, Thailand; Natural Products and Nanoparticles Research Unit (NP2), Faculty of Pharmaceutical Sciences, Chulalongkorn University, Bangkok 10330, Thailand., Buaban K; Department of Pharmacognosy and Pharmaceutical Botany, Faculty of Pharmaceutical Sciences, Chulalongkorn University, Bangkok 10330, Thailand; Natural Products and Nanoparticles Research Unit (NP2), Faculty of Pharmaceutical Sciences, Chulalongkorn University, Bangkok 10330, Thailand., Chamni S; Department of Pharmacognosy and Pharmaceutical Botany, Faculty of Pharmaceutical Sciences, Chulalongkorn University, Bangkok 10330, Thailand; Natural Products and Nanoparticles Research Unit (NP2), Faculty of Pharmaceutical Sciences, Chulalongkorn University, Bangkok 10330, Thailand., Wilasluck P; Center of Excellence for Molecular Biology and Genomics of Shrimp, Department of Biochemistry, Faculty of Science, Chulalongkorn University, Bangkok 10330, Thailand; Center of Excellence for Molecular Crop, Department of Biochemistry, Faculty of Science, Chulalongkorn University, Bangkok 10330, Thailand., Deetanya P; Center of Excellence for Molecular Biology and Genomics of Shrimp, Department of Biochemistry, Faculty of Science, Chulalongkorn University, Bangkok 10330, Thailand; Center of Excellence for Molecular Crop, Department of Biochemistry, Faculty of Science, Chulalongkorn University, Bangkok 10330, Thailand., Wangkanont K; Center of Excellence for Molecular Biology and Genomics of Shrimp, Department of Biochemistry, Faculty of Science, Chulalongkorn University, Bangkok 10330, Thailand; Center of Excellence for Molecular Crop, Department of Biochemistry, Faculty of Science, Chulalongkorn University, Bangkok 10330, Thailand., Langer T; Department of Pharmaceutical Chemistry, Faculty of Chemistry, University of Vienna, Vienna 1090, Austria., Wolschann P; Institute of Theoretical Chemistry, Vienna 1090, Austria., Sanachai K; Department of Biochemistry, Faculty of Science, Khon Kaen University, Khon Kaen 40002, Thailand. Electronic address: kamosa@kku.ac.th., Rungrotmongkol T; Program in Bioinformatics and Computational Biology, Graduate School, Chulalongkorn University, Bangkok 10330, Thailand; Center of Excellence in Structural and Computational Biology, Department of Biochemistry, Faculty of Science, Chulalongkorn University, Bangkok 10330, Thailand. Electronic address: thanyada.r@chula.ac.th.

Publikováno v: Biophysical chemistry [Biophys Chem] 2023 Oct 20; Vol. 304, pp. 107125. Date of Electronic Publication: 2023 Oct 20.