Affiliation: Virginia Commonwealth University
Pagare P, Wang H, Wang X, Zhang Y. Understanding the role of glucose regulated protein 170 (GRP170) as a nucleotide exchange factor through molecular simulations. J Mol Graph Model. 2018;85:160-170 pubmed publisher
..Our findings help understand the effect of nucleotide binding on the function of this chaperone protein as a NEF as well as the structural differences between GRP170 and its family members. ..
Arnatt C, Zhang Y. Bivalent ligands targeting chemokine receptor dimerization: molecular design and functional studies. Curr Top Med Chem. 2014;14:1606-18 pubmed
..Future design of bivalent ligands for chemokine receptor dimers may be aided with the recently available CXCR4 homodimer, and CCR5 monomer crystal structures by more accurately simulating chemokine receptors and their dimers. ..
Wang H, Kellogg G, Xu P, Zhang Y. Exploring the binding mechanisms of diaminopimelic acid analogs to meso-diaminopimelate dehydrogenase by molecular modeling. J Mol Graph Model. 2018;83:100-111 pubmed publisher
..This enriched understanding of the inhibitory mechanisms of DAP and these four analogs to m-Ddh has provided new and relevant information for future rational development of potent inhibitors targeting m-Ddh. ..
Xu G, Zaidi S, Zhang F, Singh S, Raborg T, Yuan Y, et al
. Exploration on natural product anibamine side chain modification toward development of novel CCR5 antagonists and potential anti-prostate cancer agents. Bioorg Med Chem Lett. 2015;25:3721-5 pubmed publisher
..It was found that compounds with hydrophobic substitutions on the aromatic systems seemed to carry more promising CCR5 binding and prostate cancer cell proliferation inhibition activities. ..
Yuan Y, Zaidi S, Stevens D, SCOGGINS K, Mosier P, Kellogg G, et al
. Design, syntheses, and pharmacological characterization of 17-cyclopropylmethyl-3,14Î²-dihydroxy-4,5Î±-epoxy-6Î±-(isoquinoline-3'-carboxamido)morphinan analogues as opioid receptor ligands. Bioorg Med Chem. 2015;23:1701-15 pubmed publisher
..Collectively, the current findings provide valuable insights for future development of NAQ-based MOR selective ligands. ..
Yuan Y, Li X, Zaidi S, Arnatt C, Yu X, Guo C, et al
. Small molecule inhibits activity of scavenger receptor A: Lead identification and preliminary studies. Bioorg Med Chem Lett. 2015;25:3179-83 pubmed publisher
..Collectively, rhein, being the first identified small molecule inhibitors for SRA, warrants further structure-activity relationship studies, which may lead to development of novel pharmacological intervention for cancer therapy. ..
Obeng S, Yuan Y, Jali A, Selley D, Zhang Y. In vitro and in vivo functional profile characterization of 17-cyclopropylmethyl-3,14Î²-dihydroxy-4,5Î±-epoxy-6Î±-(isoquinoline-3-carboxamido)morphinan (NAQ) as a low efficacy mu opioid receptor modulator. Eur J Pharmacol. 2018;827:32-40 pubmed publisher
..These characteristics are desirable if NAQ is pursued for opioid abuse treatment development. ..
Zheng Y, Li X, Pagare P, Yuan Y, Wang X, Zhang Y. Design, synthesis, and characterization of rhein analogs as novel inhibitors of scavenger receptor A. Bioorg Med Chem Lett. 2017;27:72-76 pubmed publisher
..Collectively, those results would provide insight for future design and development of next generation rhein derivatives as SRA inhibitors. ..
Arnatt C, Falls B, Yuan Y, Raborg T, Masvekar R, El Hage N, et al
. Exploration of bivalent ligands targeting putative mu opioid receptor and chemokine receptor CCR5 dimerization. Bioorg Med Chem. 2016;24:5969-5987 pubmed publisher