acid  (TargetMol)

Journal: Pharmaceuticals

Article Title: Natural Product-Based Screening for Lead Compounds Targeting SARS CoV-2 M pro

doi: 10.3390/ph16050767

Figure Lengend Snippet: ( a ) Scatter diagram of inhibition rates’ distribution of 2526 compounds to M pro at 80 μM. The gradient inhibition rates of compounds ( b ) fraxetin, ( c ) vanitiolide, ( d ) (−)–gallocatechin gallate, ( e ) hematoxylin, ( f ) wedelolactone, ( g ) β,β−dimethylacrylalkannin, ( h ) hydroxytyrosol ccetate, ( i ) Cholesterol 3–Sulfate Sodium Salt, ( j ) ginkgolic acid C15:1, ( k ) melanin, and ( l ) baicalein to M pro under two conditions; error bars: mean ± S.D. of three independent replicates.

Article Snippet: The Natural Product Library for HTS (catalog number L6000, 50 μL per hole, 10 mM, TargetMol, Shanghai, China, September 2020) was purchased from Shanghai Taosu Biochemical Technology Co., Ltd., including the following: fraxetin (catalog number T2909, TargetMol), vanitiolide (catalog number T0243, TargetMol), (−)–gallocatechin gallate (catalog number T3807, TargetMol), hematoxylin (catalog number T1686, TargetMol), wedelolactone (catalog number T3384, TargetMol), β,β–dimethylacrylalkannin (catalog number T5703, TargetMol), hydroxytyrosol acetate (catalog number T8168, TargetMol), cholesteryl sodium sulfate (catalog number T5239, TargetMol), ginkgolic acid C15:1 (catalog number T6S2123, TargetMol), melanin (catalog number HY-113485, MedChemExpress, Shanghai, China), baicalein (catalog number T2858, TargetMol), sanguinarine (catalog number T2781, TargetMol), corylifol A (catalog number T4S0145, TargetMol), M pro fluorescent substrate (MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2,C223JGC240-1/PE0977, GenScript, Nanjing, China), Sensor Chip SA (10291121, GE Healthcare, Shanghai, China), NHS-PEG12-Biotin (21313, Thermo Scientific, Beijing, China), ultrafiltration centrifuge tube (UFC901096, Millipore), 96-well Microtiter™ microplate (2305-11, Thermo Scientific), black 96-well plate (655077, Greiner Bio-One, Beijing, China), Triton™ X-100 (T109026, Aladdin, Beijing, China), Eppendorf tube (23-2052LK, Crystalgen, Beijing, China).

Techniques: Inhibition

Journal: Pharmaceuticals

Article Title: Natural Product-Based Screening for Lead Compounds Targeting SARS CoV-2 M pro

doi: 10.3390/ph16050767

Figure Lengend Snippet: SPR-binding dissociation curves of compounds ( a ) hematoxylin (single−cycle), ( b ) (−)–gallocatechin gallate (single–cycle), ( c ) ginkgolic acid C15:1 (multi–cycle), ( d ) fraxetin, ( e ) hydroxytyrosol acetate, ( f ) vanitiolide. The gradient concentrations of the compounds are from low to high: 31.25 μM, 62.5 μM, 125 μM, 250 μM and 500 μM, and the single concentration was measured at 200 μM. The single-cycle kinetics were analyzed using 1:1 binding and the multi-cycle kinetics were analyzed by steady-state affinity.

Article Snippet: The Natural Product Library for HTS (catalog number L6000, 50 μL per hole, 10 mM, TargetMol, Shanghai, China, September 2020) was purchased from Shanghai Taosu Biochemical Technology Co., Ltd., including the following: fraxetin (catalog number T2909, TargetMol), vanitiolide (catalog number T0243, TargetMol), (−)–gallocatechin gallate (catalog number T3807, TargetMol), hematoxylin (catalog number T1686, TargetMol), wedelolactone (catalog number T3384, TargetMol), β,β–dimethylacrylalkannin (catalog number T5703, TargetMol), hydroxytyrosol acetate (catalog number T8168, TargetMol), cholesteryl sodium sulfate (catalog number T5239, TargetMol), ginkgolic acid C15:1 (catalog number T6S2123, TargetMol), melanin (catalog number HY-113485, MedChemExpress, Shanghai, China), baicalein (catalog number T2858, TargetMol), sanguinarine (catalog number T2781, TargetMol), corylifol A (catalog number T4S0145, TargetMol), M pro fluorescent substrate (MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2,C223JGC240-1/PE0977, GenScript, Nanjing, China), Sensor Chip SA (10291121, GE Healthcare, Shanghai, China), NHS-PEG12-Biotin (21313, Thermo Scientific, Beijing, China), ultrafiltration centrifuge tube (UFC901096, Millipore), 96-well Microtiter™ microplate (2305-11, Thermo Scientific), black 96-well plate (655077, Greiner Bio-One, Beijing, China), Triton™ X-100 (T109026, Aladdin, Beijing, China), Eppendorf tube (23-2052LK, Crystalgen, Beijing, China).

Techniques: Binding Assay, Concentration Assay

Journal: Pharmaceuticals

Article Title: Natural Product-Based Screening for Lead Compounds Targeting SARS CoV-2 M pro

doi: 10.3390/ph16050767

Figure Lengend Snippet: Binding pattern of compounds ( a ) baicalein, ( b ) cholesteryl sodium sulfate, ( c ) ginkgolic acid C15:1, ( d ) wedelolactone, ( e ) (−)–gallocatechin gallate, ( f ) melanin, ( g ) β,β–dimethylacrylalkannin, ( h ) hematoxylin to M pro (PDB code: 7RFS) active site. The red and blue colors on the protein surface are the surface electrostatic potential, with red representing negative charge and blue representing positive charge.

Article Snippet: The Natural Product Library for HTS (catalog number L6000, 50 μL per hole, 10 mM, TargetMol, Shanghai, China, September 2020) was purchased from Shanghai Taosu Biochemical Technology Co., Ltd., including the following: fraxetin (catalog number T2909, TargetMol), vanitiolide (catalog number T0243, TargetMol), (−)–gallocatechin gallate (catalog number T3807, TargetMol), hematoxylin (catalog number T1686, TargetMol), wedelolactone (catalog number T3384, TargetMol), β,β–dimethylacrylalkannin (catalog number T5703, TargetMol), hydroxytyrosol acetate (catalog number T8168, TargetMol), cholesteryl sodium sulfate (catalog number T5239, TargetMol), ginkgolic acid C15:1 (catalog number T6S2123, TargetMol), melanin (catalog number HY-113485, MedChemExpress, Shanghai, China), baicalein (catalog number T2858, TargetMol), sanguinarine (catalog number T2781, TargetMol), corylifol A (catalog number T4S0145, TargetMol), M pro fluorescent substrate (MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2,C223JGC240-1/PE0977, GenScript, Nanjing, China), Sensor Chip SA (10291121, GE Healthcare, Shanghai, China), NHS-PEG12-Biotin (21313, Thermo Scientific, Beijing, China), ultrafiltration centrifuge tube (UFC901096, Millipore), 96-well Microtiter™ microplate (2305-11, Thermo Scientific), black 96-well plate (655077, Greiner Bio-One, Beijing, China), Triton™ X-100 (T109026, Aladdin, Beijing, China), Eppendorf tube (23-2052LK, Crystalgen, Beijing, China).

Techniques: Binding Assay

Journal: Pharmaceuticals

Article Title: Natural Product-Based Screening for Lead Compounds Targeting SARS CoV-2 M pro

doi: 10.3390/ph16050767

Figure Lengend Snippet: The drug-like properties and pharmacokinetic parameters of screening compounds.

Article Snippet: The Natural Product Library for HTS (catalog number L6000, 50 μL per hole, 10 mM, TargetMol, Shanghai, China, September 2020) was purchased from Shanghai Taosu Biochemical Technology Co., Ltd., including the following: fraxetin (catalog number T2909, TargetMol), vanitiolide (catalog number T0243, TargetMol), (−)–gallocatechin gallate (catalog number T3807, TargetMol), hematoxylin (catalog number T1686, TargetMol), wedelolactone (catalog number T3384, TargetMol), β,β–dimethylacrylalkannin (catalog number T5703, TargetMol), hydroxytyrosol acetate (catalog number T8168, TargetMol), cholesteryl sodium sulfate (catalog number T5239, TargetMol), ginkgolic acid C15:1 (catalog number T6S2123, TargetMol), melanin (catalog number HY-113485, MedChemExpress, Shanghai, China), baicalein (catalog number T2858, TargetMol), sanguinarine (catalog number T2781, TargetMol), corylifol A (catalog number T4S0145, TargetMol), M pro fluorescent substrate (MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2,C223JGC240-1/PE0977, GenScript, Nanjing, China), Sensor Chip SA (10291121, GE Healthcare, Shanghai, China), NHS-PEG12-Biotin (21313, Thermo Scientific, Beijing, China), ultrafiltration centrifuge tube (UFC901096, Millipore), 96-well Microtiter™ microplate (2305-11, Thermo Scientific), black 96-well plate (655077, Greiner Bio-One, Beijing, China), Triton™ X-100 (T109026, Aladdin, Beijing, China), Eppendorf tube (23-2052LK, Crystalgen, Beijing, China).

Techniques: Molecular Weight, Solubility, Permeability