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10.1021/acs.jmedchem.5c01196 http://scihub22266oqcxt.onion/10.1021/acs.jmedchem.5c01196 40642806!ä!40642806 Warning: file_get_contents(https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pubmed&id=40642806&cmd=llinks): Failed to open stream: HTTP request failed! 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Noncovalent Interaction Thresholds Control Translocation and Cytotoxicity: A Combined Computational-Experimental Study |pdf=|usr=}}{{40642806}} gab.com Text Noncovalent Interaction Thresholds Control Translocation and Cytotoxicity: A Combined Computational-Experimental Study JO: J Med Chem http://www.kidney.de/pget.php?&tw=1&pmid=40642806 #FOAvip Designing membrane-permeable drugs requires a precise understanding of noncovalent interactions governing cellular uptake. We propose a molecular thermodynamic-dynamic (MTD) framework that quantifies interaction thresholds dictating permeation efficiency, using polychlorinated biphenyls (PCBs) as structurally tunable probes. Our results reveal that optimal permeability occurs within a defined differential binding energy (DeltaG = -3.6 to -6.8 kcal/mol for H-/X-bonding), facilitating membrane translocation through a binding-flip mechanism. Beyond this range, excessive binding affinity (DeltaG < -7.5 kcal/mol) leads to kinetic trapping at the membrane surface. Notably, the membrane permeation coefficients exhibit a strong linear correlation with differential binding energy (R(2) = 0.93), as revealed by five distinct transition states, including a rate-limiting vertical rotation step (DeltaG = 2.4 kcal/mol). These findings yield two critical design principles: (i) intermediate differential binding (-4.0 to -5.0 kcal/mol) maximizes permeability, aligning with optimal ranges in FDA-approved membrane-permeable drugs, and (ii) targeted X-bonding modulation precisely controls membrane interaction specificity. Twit Text FOAVip Noncovalent Interaction Thresholds Control Translocation and Cytotoxicity: A Combined Computational-Experimental Study ????J Med Chem http://www.kidney.de/pget.php?&tw=1&pmid=40642806 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=40642806 #FOAvip English Wikipedia <ref>{{Cite pmid|40642806}}</ref> Noncovalent Interaction Thresholds Control Translocation and Cytotoxicity: A Combined Computational-Experimental Study #MMPMID40642806 Song X; Duan X; Xiang W; Zhao S J Med Chem 2025[Jul]; ä (ä): ä PMID40642806show ga Designing membrane-permeable drugs requires a precise understanding of noncovalent interactions governing cellular uptake. We propose a molecular thermodynamic-dynamic (MTD) framework that quantifies interaction thresholds dictating permeation efficiency, using polychlorinated biphenyls (PCBs) as structurally tunable probes. Our results reveal that optimal permeability occurs within a defined differential binding energy (DeltaG = -3.6 to -6.8 kcal/mol for H-/X-bonding), facilitating membrane translocation through a binding-flip mechanism. Beyond this range, excessive binding affinity (DeltaG < -7.5 kcal/mol) leads to kinetic trapping at the membrane surface. Notably, the membrane permeation coefficients exhibit a strong linear correlation with differential binding energy (R(2) = 0.93), as revealed by five distinct transition states, including a rate-limiting vertical rotation step (DeltaG = 2.4 kcal/mol). These findings yield two critical design principles: (i) intermediate differential binding (-4.0 to -5.0 kcal/mol) maximizes permeability, aligning with optimal ranges in FDA-approved membrane-permeable drugs, and (ii) targeted X-bonding modulation precisely controls membrane interaction specificity. äNoncovalent Interaction Thresholds Control Translocation and Cytotoxic(epmc).pdf DeepDyve Pubget Overpricing