Ligand- and structure-based pharmacophore modeling, docking study reveals 2-[[4-[6-(isopropylamino) pyrimidin-4-yl]-1H-pyrrolo[2,3-b] pyridin-6-yl] amino] ethanol as a potential anticancer agent of CDK9/cyclin T1 kinase

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dc.contributor.authorHussain, Afzalen_US
dc.contributor.authorVerma, Chandan Kumaren_US
dc.date.accessioned2020-11-18T10:07:27Z
dc.date.available2020-11-18T10:07:27Z
dc.date.issued2019-10
dc.description.abstractObjective: CDK9/Cyclin T1 kinase is a protein kinase, indirectly involved in the cell cycle progression in the form of transcription elongation, CDK9 specific inhibitors may be a potential alternative treatment not only for cancer but also other life-threatening diseases. Materials and Methods: Ligand-based and structure-based pharmacophore model was developed for discovering of the new anticancer agents. These models used as three-dimensional query for virtual screening against the chemical structure databases such as Maybridge HitFinder, MDPI, and ZINC. Subsequently, the potential hit compound was filtered by the ADMET and docking score. Results: After applying all filtration, 11 hits were found as potential hits based on good docking scores as well as good ADMET properties. Compound 2-[4-[6-(isopropylamino) pyrimidin-4-yl]-1H-pyrrolo[2,3-b] pyridin-6-yl] amino] ethanol was found to be most potent among all the potential hits. These hits could be used as an anticancer agent in near future. Conclusions: So many advances in the treatment of death leading diseases have been made over the past few decades, However, looking for the development in this research ligand-based and structure-based pharmacophore modeling was done, hit1 2-[4-[6-(isopropylamino) pyrimidin-4-yl]-1H-pyrrolo[2,3 b] pyridin-6 yl] amino] ethanol was found to be more potent and selective. It is understandable that these hits could be as selective and potent anticancer agents of cyclin-dependent kinase complexen_US
dc.identifier.affiliationsDepartment of Bioinformatics, MANIT, Bhopal, Madhya Pradesh, Indiaen_US
dc.identifier.citationHussain Afzal, Verma Chandan Kumar. Ligand- and structure-based pharmacophore modeling, docking study reveals 2-[[4-[6-(isopropylamino) pyrimidin-4-yl]-1H-pyrrolo[2,3-b] pyridin-6-yl] amino] ethanol as a potential anticancer agent of CDK9/cyclin T1 kinase. Journal of Cancer Research and Therapeutics. 2019 Oct; 15(5): 1131-1140en_US
dc.identifier.issn0973-1482
dc.identifier.placeIndiaen_US
dc.identifier.urihttps://imsear.searo.who.int/handle/123456789/213491
dc.languageenen_US
dc.publisherWolters Kluwer India Pvt. Ltd.en_US
dc.relation.issuenumber5en_US
dc.relation.volume15en_US
dc.source.urihttps://dx.doi.org//10.4103/jcrt.JCRT_47_18en_US
dc.subjectAnticanceren_US
dc.subjectCDK9/Cyclin T1en_US
dc.subjectdockingen_US
dc.subjectpharmacophore modelen_US
dc.subjectvirtual screeningen_US
dc.titleLigand- and structure-based pharmacophore modeling, docking study reveals 2-[[4-[6-(isopropylamino) pyrimidin-4-yl]-1H-pyrrolo[2,3-b] pyridin-6-yl] amino] ethanol as a potential anticancer agent of CDK9/cyclin T1 kinaseen_US
dc.typeJournal Articleen_US
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