Analysis of the binding selectivity and inhibiting mechanism of chlorogenic acid isomers and their interaction with grass carp endogenous lipase using multi-spectroscopic, inhibition kinetics and modeling methods.
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DOI: 10.1016/j.foodchem.2022.132106
Abstract: Polyphenols are inhibitors for lipase, but the binding selectivity and mechanism of polyphenol isomers and how they interact with lipase are not clear. Here, chlorogenic acid (CGA) isomers, neochlorogenic acid (NCGA) and cryptochlorogenic acid (CCGA)… read more here.
Keywords: lipase; binding selectivity; inhibition; acid ... See more keywords
Mannobioside biomimetics that trigger DC-SIGN binding selectivity.
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DOI: 10.1039/d2cc04478a
Abstract: Selective DC-SIGN targeting vs. langerin might lead to anti-infective agents, given their counteracting effects upon infection by some pathogens. Here we show that multivalent sp2-iminosugar-containing mannobioside analogs can achieve total DC-SIGN selectivity by levering the… read more here.
Keywords: sign binding; binding selectivity; trigger sign; biomimetics trigger ... See more keywords
Theoretical exploration of the binding selectivity of inhibitors to BRD7 and BRD9 with multiple short molecular dynamics simulations
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DOI: 10.1039/d2ra02637f
Abstract: Bromodomain-containing proteins 7 and 9 (BRD7 and BRD9) have been considered as potential targets of clinical drug design toward treatment of human cancers and other diseases. Multiple short molecular dynamics simulations and binding free energy… read more here.
Keywords: binding selectivity; selectivity; 5u6 6kt; brd7 brd9 ... See more keywords
Computational insights for predicting the binding and selectivity of peptidomimetic plasmepsin IV inhibitors against cathepsin D
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DOI: 10.1039/d2ra06246a
Abstract: Plasmepsins (Plms) are aspartic proteases involved in the degradation of human hemoglobin by P. falciparum and are essential for the survival and growth of the parasite. Therefore, Plm enzymes are reported as an important antimalarial… read more here.
Keywords: predicting binding; selectivity peptidomimetic; insights predicting; binding selectivity ... See more keywords