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. |
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| 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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| ISSN: | 1573-501X |
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| DOI: | 10.1007/s11030-022-10534-1 |
