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Mohammad M. Al-Sanea,박병선,Ahmed Z. Abdelazem,Khalid B. Selim,유경호,심태보,태진성,이소하 대한화학회 2015 Bulletin of the Korean Chemical Society Vol.36 No.1
A series of rationally designed ROS1 tyrosine kinase inhibitors 6a–9b with bipyridinyl pyrazole scaffold was synthesized and screened. The scaffold itself has showed an exclusive selectivity profile over ROS1 closely related kinases,ALKand c-Met. The aim of this study was to further explore the structure–activity relationships (SAR) of the bipyridinyl pyrazole core structure, and to improve its ROS1 inhibitory potency. The rational of this study was to explore the nature of the proposed binding site for the pyrazoleNHsubstituents. Careful selections of pyrazoleNHsubstituent groups along with their regioisomers were considered. The compounds exhibited high degree of potency, IC50 values of 21–159 nM. A detailed SAR of bipyridinyl pyrazole scaffold has been finally well established and the virtual screening strategy, through molecular docking, has been performed for this type of ROS1 kinase inhibitors and the docked poses along with the activity data have gone in consistent with SAR specifications.
Md. Anamul Hoque,Md. Mofaqkharur Rahman,Shamim Mahbub,Mezbah Hossain,Mohammed Abdullah Khan,Md. Ruhul Amin,Ali S. Alqahtani,Mohammad Z. Ahmed,Mohammed S. Alqahtani,Omar M. Almarfadi 한국화학공학회 2021 Korean Journal of Chemical Engineering Vol.38 No.7
Surfactant is one of the most important chemical entities in drug formulation which can bind with drug molecules. Herein, the binding interaction of ciprofloxacin hydrochloride (CFH) drug with two different surfactants (sodium dodecyl sulfate (SDS) and Triton X-100 (TX-100)) has been investigated through UV-Visible spectroscopic and cloud point measurement techniques at different conditions. The absorption spectrum of CFH was found to be dependent on presence of additives/temperature change. The binding constant (Kb) of CFH+SDS/CFH+TX-100 was found to be increased primarily, reached a maximum value and then decreased with the increase of temperature, except in water medium (pH=2.0) and 30% (v/v) methanol. The Kb values for CFH+SDS were found to be higher in the aqueous medium than almost all medium studied herein, while better binding was observed in the alcoholic medium in the case of the CFH+TX-100 system. The Gibbs free energy of binding (Gb o) for both CFH+SDS and CFH+TX- 100 systems were attained negative in each case studied, inferring the spontaneous binding phenomenon. The cloud point (CP) value of CFH+TX-100 mixture was lessened in ZnSO4·7H2O solution and the CP values exhibited a gradual reduction through the upsurge of electrolyte concentration. The positive values of the Gibbs free energy of clouding indicated the nonspontaneous clouding phenomena. To disclose the interaction between drug and surfactant, other thermodynamic parameters, e.g., enthalpy (Hb o) and entropy (Sb o), different transfer energies as well as entropyenthalpy compensation parameters of binding/clouding were evaluated and clarified with proper explanation.