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• W2998424449 endingPage "127670" @default.
• W2998424449 startingPage "127670" @default.
• W2998424449 abstract "Abstract In the era of druggable genome, the assessment of the numerous molecular targets represents remarkable therapeutic opportunities in the pharmaceutical and chemical biology, simultaneously understanding the properties required for the small molecules to emerge as good drug candidate. Incorporation of readily amenable biological properties and pharmaceutical modulation is the core key for the small molecule driven target studies in cancer related disease, especially in the case of inhibitory type mechanisms. Among huge protein targets, CK2 which is a protein serine/threonine kinase, also called the “Predominant monitor” of the cell plays comprehensive role in the various cellular machinery pertaining to cell growth and cell death. Due to its ubiquitous nature and its activity to block its activity by small molecules resulting in favorably targeting prostate cancer, CK2 was identified to be the distinct element of our study. In this study, we invested rapid computational techniques to uncover the new CK2 inhibitors with promising pharmaceutical traits and advantages when matched with existing drugs. Initially, pharmacophore modeling and atom-based 3Dimensional-Quantitative structure activity relationship of 45 known CK2 inhibitors resulted in over few hundred hypotheses. The most excellent five point pharmacophore model (AAHHR) with two hydrogen bond acceptor (A), two hydrophobic groups (H), and one aromatic ring (R) was built. 3D-QSAR studies of the finest model yielded correlation co-efficient, R2 (0.9728) and Q2 (0.7965) for training and test set compounds respectively. Our effort of externally validating the generated QSAR model was quite momentous and encouraging with r m 2  = 0.682, r c v 2  = 0.779, k = 1.027 and r 0 2  = 0.817 values points out the profoundness in predicting preeminence of model. The robust model was further employed as 3D query for virtual screening against ZINC database. The lead molecules were selected based on the fitness score, and then the lead molecules subsequently taken to molecular docking studies using Glide. Finally we identified six potential lead molecules were further subjected into ADME properties prediction by engaging Qikprop module. The ADME properties of six lead molecules ZINC15955420, Zinc13412605, Zinc40763681, Zinc40763677, Zinc26178676 and Zinc01536721 are under satisfactory range with desired ADME properties. On the whole, we believe our design of the new CK2 inhibitor serves as the approachable end resultant hits the can be researched further for clinical trials evaluation in prostate cancer and emphasize on choosing CK2 as the target that holds true protential for the genesis and proliferation of anti-CK2 agents to address prostate cancer therapeutics." @default.
• W2998424449 created "2020-01-10" @default.
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• W2998424449 date "2020-04-01" @default.
• W2998424449 modified "2023-09-27" @default.
• W2998424449 title "Ligand-based pharmacophore filtering, atom based 3D-QSAR, virtual screening and ADME studies for the discovery of potential ck2 inhibitors" @default.
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• W2998424449 cites W1605578858 @default.
• W2998424449 cites W1963723282 @default.
• W2998424449 cites W1969543057 @default.
• W2998424449 cites W1972650408 @default.
• W2998424449 cites W1973180272 @default.
• W2998424449 cites W1973505413 @default.
• W2998424449 cites W1982089917 @default.
• W2998424449 cites W1982187315 @default.
• W2998424449 cites W1986240377 @default.
• W2998424449 cites W1993623542 @default.
• W2998424449 cites W1994373657 @default.
• W2998424449 cites W1995850373 @default.
• W2998424449 cites W1999406799 @default.
• W2998424449 cites W1999491936 @default.
• W2998424449 cites W1999968212 @default.
• W2998424449 cites W2000295674 @default.
• W2998424449 cites W2004204421 @default.
• W2998424449 cites W2005894923 @default.
• W2998424449 cites W2009729075 @default.
• W2998424449 cites W2016011980 @default.
• W2998424449 cites W2019657322 @default.
• W2998424449 cites W2019727879 @default.
• W2998424449 cites W2022486586 @default.
• W2998424449 cites W2024311391 @default.
• W2998424449 cites W2025530965 @default.
• W2998424449 cites W2038063617 @default.
• W2998424449 cites W2044389552 @default.
• W2998424449 cites W2052367365 @default.
• W2998424449 cites W2053585773 @default.
• W2998424449 cites W2054716083 @default.
• W2998424449 cites W2064321539 @default.
• W2998424449 cites W2064585714 @default.
• W2998424449 cites W2064604631 @default.
• W2998424449 cites W2071180837 @default.
• W2998424449 cites W2071342212 @default.
• W2998424449 cites W2074281710 @default.
• W2998424449 cites W2074681440 @default.
• W2998424449 cites W2077964369 @default.
• W2998424449 cites W2085006365 @default.
• W2998424449 cites W2087471640 @default.
• W2998424449 cites W2088938650 @default.
• W2998424449 cites W2089168347 @default.
• W2998424449 cites W2092063610 @default.
• W2998424449 cites W2093611899 @default.
• W2998424449 cites W2103033287 @default.
• W2998424449 cites W2111796195 @default.
• W2998424449 cites W2130421583 @default.
• W2998424449 cites W2134979720 @default.
• W2998424449 cites W2136741851 @default.
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• W2998424449 cites W2152841520 @default.
• W2998424449 cites W2157915773 @default.
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• W2998424449 cites W2275226577 @default.
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• W2998424449 cites W2329715657 @default.
• W2998424449 cites W26940188 @default.
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• W2998424449 doi "https://doi.org/10.1016/j.molstruc.2019.127670" @default.
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