Like-Charge Guanidinium Pairing between Ligand and Receptor: An Unusual Interaction for Drug Discovery and Design?
作者： Jiye Shi , Weiliang Zhu , Yang Yang , Zhijian Xu , Zhengyan Zhang
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摘要: A database survey in this study revealed for the first time that there are 227 counterintuitive like-charge guanidinium pairings (Gdm+–Arg pairings) between ligands and receptors Protein Data Bank, implying potential guanidinium–arginine binding guanidine-containing drugs their target proteins. Furthermore, 145 molecules DrugBank, showing prevalence of groups drugs. It has also been reported introduction a group forming Gdm+–Arg pairing improved potency drug by more than 8-fold typical case. On basis survey, six ligand–protein complexes with were chosen QM/MM calculations. The calculations at B97-D/6-311++g(d,p) level interaction could be as strong −1.0 to −2.5 kcal/mol DMSO water, comparable common intermolecular interactions. unveiled interactions change from repu...
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