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Pharmacophoric analogs of sotorasib-entrapped KRAS G12C in its inactive GDP-bound conformation: covalent docking and molecular dynamics investigations.

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Title: Pharmacophoric analogs of sotorasib-entrapped KRAS G12C in its inactive GDP-bound conformation: covalent docking and molecular dynamics investigations.
Authors: Oyedele AK; Computational Biology/Drug Discovery Laboratory, Department of Biochemistry, Ladoke Akintola University of Technology, Ogbomosho, Nigeria.; Department of Chemistry, University of New Haven, West Haven, CT, USA.; Department of Biochemistry and Nutrition, Nigerian Institute of Medical Research (NIMR), Yaba, Lagos, Nigeria., Ogunlana AT; Computational Biology/Drug Discovery Laboratory, Department of Biochemistry, Ladoke Akintola University of Technology, Ogbomosho, Nigeria., Boyenle ID; Computational Biology/Drug Discovery Laboratory, Department of Biochemistry, Ladoke Akintola University of Technology, Ogbomosho, Nigeria.; Department of Chemistry and Biochemistry, University of Maryland, Maryland, USA.; College of Health Sciences, Crescent University, Abeokuta, Nigeria., Ibrahim NO; Department of Biochemistry, Ladoke Akintola University of Technology, Ogbomosho, Nigeria., Gbadebo IO; Department of Biochemistry, Ladoke Akintola University of Technology, Ogbomosho, Nigeria., Owolabi NA; Department of Biochemistry, Ladoke Akintola University of Technology, Ogbomosho, Nigeria., Ayoola AM; Biochemistry Unit, Department of Chemical Sciences, College of Natural and Applied Science, Fountain University, Osogbo, Nigeria., Francis AC; Department of Biochemistry and Nutrition, Nigerian Institute of Medical Research (NIMR), Yaba, Lagos, Nigeria., Eyinade OH; Department of Biochemistry and Nutrition, Nigerian Institute of Medical Research (NIMR), Yaba, Lagos, Nigeria., Adelusi TI; Computational Biology/Drug Discovery Laboratory, Department of Biochemistry, Ladoke Akintola University of Technology, Ogbomosho, Nigeria. tiadelusi@lautech.edu.
Source: Molecular diversity [Mol Divers] 2023 Aug; Vol. 27 (4), pp. 1795-1807. Date of Electronic Publication: 2022 Oct 21.
Publication Type: Journal Article
Journal Info: Publisher: ESCOM Science Publishers Country of Publication: Netherlands NLM ID: 9516534 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1573-501X (Electronic) Linking ISSN: 13811991 NLM ISO Abbreviation: Mol Divers Subsets: MEDLINE
Database: MEDLINE Ultimate
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  Data: Pharmacophoric analogs of sotorasib-entrapped KRAS G12C in its inactive GDP-bound conformation: covalent docking and molecular dynamics investigations.
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  Data: <searchLink fieldCode="AU" term="%22Oyedele+AK%22">Oyedele AK</searchLink>; Computational Biology/Drug Discovery Laboratory, Department of Biochemistry, Ladoke Akintola University of Technology, Ogbomosho, Nigeria.; Department of Chemistry, University of New Haven, West Haven, CT, USA.; Department of Biochemistry and Nutrition, Nigerian Institute of Medical Research (NIMR), Yaba, Lagos, Nigeria.<br /><searchLink fieldCode="AU" term="%22Ogunlana+AT%22">Ogunlana AT</searchLink>; Computational Biology/Drug Discovery Laboratory, Department of Biochemistry, Ladoke Akintola University of Technology, Ogbomosho, Nigeria.<br /><searchLink fieldCode="AU" term="%22Boyenle+ID%22">Boyenle ID</searchLink>; Computational Biology/Drug Discovery Laboratory, Department of Biochemistry, Ladoke Akintola University of Technology, Ogbomosho, Nigeria.; Department of Chemistry and Biochemistry, University of Maryland, Maryland, USA.; College of Health Sciences, Crescent University, Abeokuta, Nigeria.<br /><searchLink fieldCode="AU" term="%22Ibrahim+NO%22">Ibrahim NO</searchLink>; Department of Biochemistry, Ladoke Akintola University of Technology, Ogbomosho, Nigeria.<br /><searchLink fieldCode="AU" term="%22Gbadebo+IO%22">Gbadebo IO</searchLink>; Department of Biochemistry, Ladoke Akintola University of Technology, Ogbomosho, Nigeria.<br /><searchLink fieldCode="AU" term="%22Owolabi+NA%22">Owolabi NA</searchLink>; Department of Biochemistry, Ladoke Akintola University of Technology, Ogbomosho, Nigeria.<br /><searchLink fieldCode="AU" term="%22Ayoola+AM%22">Ayoola AM</searchLink>; Biochemistry Unit, Department of Chemical Sciences, College of Natural and Applied Science, Fountain University, Osogbo, Nigeria.<br /><searchLink fieldCode="AU" term="%22Francis+AC%22">Francis AC</searchLink>; Department of Biochemistry and Nutrition, Nigerian Institute of Medical Research (NIMR), Yaba, Lagos, Nigeria.<br /><searchLink fieldCode="AU" term="%22Eyinade+OH%22">Eyinade OH</searchLink>; Department of Biochemistry and Nutrition, Nigerian Institute of Medical Research (NIMR), Yaba, Lagos, Nigeria.<br /><searchLink fieldCode="AU" term="%22Adelusi+TI%22">Adelusi TI</searchLink>; Computational Biology/Drug Discovery Laboratory, Department of Biochemistry, Ladoke Akintola University of Technology, Ogbomosho, Nigeria. tiadelusi@lautech.edu.
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  Data: <searchLink fieldCode="JN" term="%229516534%22">Molecular diversity</searchLink> [Mol Divers] 2023 Aug; Vol. 27 (4), pp. 1795-1807. <i>Date of Electronic Publication: </i>2022 Oct 21.
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        Value: 10.1007/s11030-022-10534-1
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              M: 08
              Text: 2023 Aug
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