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• W4308120119 endingPage "5351" @default.
• W4308120119 startingPage "5312" @default.
• W4308120119 abstract "Despite continual efforts being made with multiple clinical studies and deploying cutting-edge diagnostic tools and technologies, the discovery of new cancer therapies remains of severe worldwide concern. Multiple drug resistance has also emerged in several cancer cell types, leaving them unresponsive to the many cancer treatments. Such a condition always prompts the development of next-generation cancer therapies that have a better chance of inhibiting selective target macromolecules with less toxicity. Therefore, in the present study, extensive computational approaches were implemented combining molecular docking and dynamic simulation studies for identifying potent pyrazole-based inhibitors or modulators for CRMP2, C-RAF, CYP17, c-KIT, VEGFR, and HDAC proteins. All of these proteins are in some way linked to the development of numerous forms of cancer, including breast, liver, prostate, kidney, and stomach cancers. In order to identify potential compounds, 63 in-house synthesized pyrazole-derivative compounds were docked with each selected protein. In addition, single or multiple standard drug compounds of each protein were also considered for docking analyses and their results used for comparison purposes. Afterward, based on the binding affinity and interaction profile of pyrazole compounds of each protein, potentially strong compounds were filtered out and further subjected to 1000 ns MD simulation analyses. Analyzing parameters such as RMSD, RMSF, RoG and protein–ligand contact maps were derived from trajectories of simulated protein–ligand complexes. All these parameters turned out to be satisfactory and within the acceptable range to support the structural integrity and interaction stability of the protein–ligand complexes in dynamic state. Comprehensive computational analyses suggested that a few identified pyrazole compounds, such as M33, M36, M72, and M76, could be potential inhibitors or modulators for HDAC, C-RAF, CYP72 and VEGFR proteins, respectively. Another pyrazole compound, M74, turned out to be a very promising dual inhibitor/modulator for CRMP2 and c-KIT proteins. However, more extensive study may be required for further optimization of the selected chemical framework of pyrazole derivatives to yield improved inhibitory activity against each studied protein receptor." @default.
• W4308120119 created "2022-11-08" @default.
• W4308120119 creator A5014801208 @default.
• W4308120119 creator A5015817418 @default.
• W4308120119 creator A5035247447 @default.
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• W4308120119 creator A5042520673 @default.
• W4308120119 creator A5045424061 @default.
• W4308120119 creator A5051521213 @default.
• W4308120119 creator A5068202982 @default.
• W4308120119 creator A5069034648 @default.
• W4308120119 creator A5079291763 @default.
• W4308120119 date "2022-10-31" @default.
• W4308120119 modified "2023-10-16" @default.
• W4308120119 title "In Silico Identification of Promising New Pyrazole Derivative-Based Small Molecules for Modulating CRMP2, C-RAF, CYP17, VEGFR, C-KIT, and HDAC—Application towards Cancer Therapeutics" @default.
• W4308120119 cites W1547154484 @default.
• W4308120119 cites W1858666547 @default.
• W4308120119 cites W1964935829 @default.
• W4308120119 cites W1967779800 @default.
• W4308120119 cites W1968735621 @default.
• W4308120119 cites W1968770896 @default.
• W4308120119 cites W1969952491 @default.
• W4308120119 cites W1972256937 @default.
• W4308120119 cites W1976456820 @default.
• W4308120119 cites W1981737096 @default.
• W4308120119 cites W1986982278 @default.
• W4308120119 cites W1991674557 @default.
• W4308120119 cites W1993030961 @default.
• W4308120119 cites W1997533142 @default.
• W4308120119 cites W2006882600 @default.
• W4308120119 cites W2009867031 @default.
• W4308120119 cites W2010890298 @default.
• W4308120119 cites W2014005967 @default.
• W4308120119 cites W2017835622 @default.
• W4308120119 cites W2020411799 @default.
• W4308120119 cites W2021832765 @default.
• W4308120119 cites W2025052745 @default.
• W4308120119 cites W2028587483 @default.
• W4308120119 cites W2028636980 @default.
• W4308120119 cites W2029436832 @default.
• W4308120119 cites W2031954417 @default.
• W4308120119 cites W2035687084 @default.
• W4308120119 cites W2037427489 @default.
• W4308120119 cites W2051165598 @default.
• W4308120119 cites W2054297512 @default.
• W4308120119 cites W2055833465 @default.
• W4308120119 cites W2063544208 @default.
• W4308120119 cites W2067588084 @default.
• W4308120119 cites W2072245964 @default.
• W4308120119 cites W2073001877 @default.
• W4308120119 cites W2074006690 @default.
• W4308120119 cites W2079216025 @default.
• W4308120119 cites W2086634221 @default.
• W4308120119 cites W2088633031 @default.
• W4308120119 cites W2089187799 @default.
• W4308120119 cites W2090949979 @default.
• W4308120119 cites W2105649494 @default.
• W4308120119 cites W2105668062 @default.
• W4308120119 cites W2109609563 @default.
• W4308120119 cites W2109785424 @default.
• W4308120119 cites W2110534364 @default.
• W4308120119 cites W2113524447 @default.
• W4308120119 cites W2122891049 @default.
• W4308120119 cites W2130479394 @default.
• W4308120119 cites W2134967712 @default.
• W4308120119 cites W2144999739 @default.
• W4308120119 cites W2146661251 @default.
• W4308120119 cites W2153561170 @default.
• W4308120119 cites W2161763646 @default.
• W4308120119 cites W2162969728 @default.
• W4308120119 cites W2165638033 @default.
• W4308120119 cites W2168133845 @default.
• W4308120119 cites W2170544517 @default.
• W4308120119 cites W2300749713 @default.
• W4308120119 cites W2338245279 @default.
• W4308120119 cites W2339094353 @default.
• W4308120119 cites W2346652445 @default.
• W4308120119 cites W2415086821 @default.
• W4308120119 cites W2416021133 @default.
• W4308120119 cites W2418704557 @default.
• W4308120119 cites W2511121263 @default.
• W4308120119 cites W2511667040 @default.
• W4308120119 cites W2565122043 @default.
• W4308120119 cites W2593436234 @default.
• W4308120119 cites W2598351036 @default.
• W4308120119 cites W2749997931 @default.
• W4308120119 cites W2750662929 @default.
• W4308120119 cites W2765528155 @default.
• W4308120119 cites W2767898155 @default.
• W4308120119 cites W2785579854 @default.
• W4308120119 cites W2791133320 @default.
• W4308120119 cites W2803827969 @default.
• W4308120119 cites W2883300033 @default.
• W4308120119 cites W2891123788 @default.
• W4308120119 cites W2898994577 @default.
• W4308120119 cites W2903433160 @default.
• W4308120119 cites W2909093842 @default.
• W4308120119 cites W2916004263 @default.

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