To better understand the key interaction of drugs or molecules in the biological targets and predict the photophysical properties which will be helpful for designing the new potent compounds
Using Molecular docking and quantum chemical calculations
Divide-and-conquer based quantum chemical study
Interaction between HIV-1 RT and NNRTIs
Mechanism of the West Nile Virus NS3 Protease Inhibitor
Other targets; ex. Dengue virus, Alzheimer disease etc.
Binding and photophysical investigation of DNA intercalating dye
Adsorption and emission properties of fluorescence dyes; ex. picogreen, used in the biological assay
Determination of the absolute configuration using electronic circular dichroism spectra
Assign the absolute configuration of the natural compounds
ผลงานวิจัย
Saparpakorn P, Hannongbua S, Rognan D. Design of nevirapine derivatives insensitive to the K103N and Y181C HIV-1) reverse transcriptase mutants. SAR QSAR Environ Res., 2006, 17, 183-94.
Pungpo P, Saparpakorn P, Wolschann P, Hannongbua S. Computer-aided molecular design of highly potent HIV-1 RT inhibitors: 3D QSAR and molecular docking studies of efavirenz derivatives. SAR QSAR Environ Res. 2006, 17, 353-70.
Khunnawutmanotham N, Chimnoi N, Saparpakorn P, Pungpo P, Louisirirotchanakul S, Hannongbua S, Techasakul S. Novel 2-chloro-8-arylthiomethyldipyridodiazepi-none derivatives with activity against HIV-1 reverse transcriptase. Molecules 2007, 12, 218-230.
Saparpakorn P, Kim J, Hannongbua S. Investigation on the binding of polycyclic aromatic hydrocarbons with soil organic matter; A theoretical approach., Molecules 2007, 12, 703-715.
Pungpo P, Punkvang A, Saparpakorn P, Hannongbua S. Chapter VIII – Understanding the Interaction and the Structure-Activity Correlation of HIV-1 RT Inhibitors of Efavirenz Derivatives and WT and K103N HIV-1 RT using Molecular Docking, 3D-QSAR Approaches and Quantum Chemical Calculations, Drug Design Research Perspectives , 2007, 213-249.
Pungpo P, Punkvang A, Saparpakorn P, Hannongbua S. Understanding the interaction and the structure-activity correlation of efavirenz derivatives and WT and K103N HIV-1 RT by molecular docking and 3D-QSAR approaches, Infect. Gen. Evol., 2008, 8, S43.
Ming Ge H., Yun Zhang W., Ding G., Saparpakorn P., Chun Song Y., Hannongbua S., Xiang Tan R. Chaetoglobins A and B, two unusual alkaloids from endophytic Chaetomium globosum culture, Chem. Comm. 2008, 45, 5978-5980
Saparpakorn, P., M. Kobayashi, H. Nakai. 2013. “Divide-and-Conquer Electronic-Structure Study on the Mechanism of the West Nile Virus NS3 Protease Inhibitor” Bull. Chem. Soc. Jpn.86: 67-74.
Saparpakorn, P., M. Kobayashi, S. Hannongbua, H. Nakai. 2013. “Divide-and-Conquer Based Quantum Chemical Study for Interaction between HIV-1 Reverse Transcriptase and MK-4965 Inhibitor” Int. J. Quant. Chem. 113: 510-517.
Okoshi M., P. Saparpakorn, Y. Takada, S. Hannongbua, H. Nakai. 2014. “Theoretical Study on the Selective Fluorescence of PicoGreen: Binding Models and Photophysical Properties” Bull. Chem. Soc. Jpn. 87: 267-273.
Kamsri, P., A. Punkvang, S. Hannongbua, P. Saparpakorn, P. Pungpo. 2015. “Elucidating Structural Basis of Benzofuranpyrrolidinepyrazole Derivatives for Enhancing Potency against Both the InhA Enzyme and Intact M. Tuberculosis Cells: ACombined MD Simulations and 3D-QSAR Study” RSC Adv. 5: 52926-52937.