Chalcogenolato-bridged rhenium(I)-based ester functionalized flexible dinuclear metallacrown ethers: Cation binding, molecular recognition and docking studies

Kumar, Udit; Verma, Shruti; Sahoo, Adyasha Anindita; Samal, Soumya Sree; Mohanty, Jyotilipsa; Murali, Ayaluru; Manimaran, Bala.

doi:10.1016/j.poly.2022.116084

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Molecular Docking1

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Cited by 6 publications

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“…Docking studies were performed using the PatchDock server, and the pose having maximum docking score (Table 3) was chosen and visualized through Discovery studio visualizer version v21.1.0.20298 (BIOVIA, San Diego, CA, USA) for analysis. [97][98][99] The spiro-metallacyclophane 3 displayed strong hydrogen bonds precisely with amino acids VAL-68, and two H-bonds with ASP-69, GLU-124, GLU-203, and LEU-205. The docking results of KasA from Mycobacterium tuberculosis with spirometallacyclophane 3 are presented in Fig.…”

Section: Molecular Dockingmentioning

confidence: 99%