Molecular Design Computer Modeling In Silico Docking new peptides both with L and D-amino acids i... more Molecular Design Computer Modeling In Silico Docking new peptides both with L and D-amino acids into active site of thrombin using the software "SCULPT"
... Wei Xu, Metin Aydin, Sheuli Zakia, and Daniel L. Akins*. Center for Analysis of Structures an... more ... Wei Xu, Metin Aydin, Sheuli Zakia, and Daniel L. Akins*. Center for Analysis of Structures and Interfaces (CASI), Department of Chemistry, The City College of The City University of New York, New York, New York 10031. J. Phys. Chem. ...
The tremendous social and economic impact of thrombotic disorders, together with the considerable... more The tremendous social and economic impact of thrombotic disorders, together with the considerable risks associated to the currently available therapies, prompt for the development of more efficient and safer anticoagulants. Novel peptide-based thrombin inhibitors were identified using in silico structure-based design and further validated in vitro. The best candidate compounds contained both L- and D-amino acids, with the general sequence D-Phe(P3)-Pro(P2)-D-Arg(P1)-P1'-CONH₂. The P1' position was scanned with L- and D-isomers of natural or unnatural amino acids, covering the major chemical classes. The most potent non-covalent and proteolysis-resistant inhibitors contain small hydrophobic or polar amino acids (Gly, Ala, Ser, Cys, Thr) at the P1' position. The lead tetrapeptide, D-Phe-Pro-D-Arg-D-Thr-CONH₂, competitively inhibits α-thrombin's cleavage of the S2238 chromogenic substrate with a K(i) of 0.92 µM. In order to understand the molecular details of their inhibitory action, the three-dimensional structure of three peptides (with…
Casareep is a sauce that is made from the sap of cassava (Manihot esculenta) and is reputed to ex... more Casareep is a sauce that is made from the sap of cassava (Manihot esculenta) and is reputed to extend the life of cooked meats. This preliminary investigation of casareep's preservative properties indicates that it has antibacterial activity against both gram-positive and gram-negative organisms and that it does prevent the growth of bacteria in cooked beef. Our investigations have determined that the sauce is bacteriostatic at lower concentrations and bactericidal at higher concentrations and that Bacillus subtilis was more sensitive to casareep than Escherichia coli.
Molecular Design Computer Modeling In Silico Docking new peptides both with L and D-amino acids i... more Molecular Design Computer Modeling In Silico Docking new peptides both with L and D-amino acids into active site of thrombin using the software "SCULPT"
... Wei Xu, Metin Aydin, Sheuli Zakia, and Daniel L. Akins*. Center for Analysis of Structures an... more ... Wei Xu, Metin Aydin, Sheuli Zakia, and Daniel L. Akins*. Center for Analysis of Structures and Interfaces (CASI), Department of Chemistry, The City College of The City University of New York, New York, New York 10031. J. Phys. Chem. ...
The tremendous social and economic impact of thrombotic disorders, together with the considerable... more The tremendous social and economic impact of thrombotic disorders, together with the considerable risks associated to the currently available therapies, prompt for the development of more efficient and safer anticoagulants. Novel peptide-based thrombin inhibitors were identified using in silico structure-based design and further validated in vitro. The best candidate compounds contained both L- and D-amino acids, with the general sequence D-Phe(P3)-Pro(P2)-D-Arg(P1)-P1'-CONH₂. The P1' position was scanned with L- and D-isomers of natural or unnatural amino acids, covering the major chemical classes. The most potent non-covalent and proteolysis-resistant inhibitors contain small hydrophobic or polar amino acids (Gly, Ala, Ser, Cys, Thr) at the P1' position. The lead tetrapeptide, D-Phe-Pro-D-Arg-D-Thr-CONH₂, competitively inhibits α-thrombin's cleavage of the S2238 chromogenic substrate with a K(i) of 0.92 µM. In order to understand the molecular details of their inhibitory action, the three-dimensional structure of three peptides (with…
Casareep is a sauce that is made from the sap of cassava (Manihot esculenta) and is reputed to ex... more Casareep is a sauce that is made from the sap of cassava (Manihot esculenta) and is reputed to extend the life of cooked meats. This preliminary investigation of casareep's preservative properties indicates that it has antibacterial activity against both gram-positive and gram-negative organisms and that it does prevent the growth of bacteria in cooked beef. Our investigations have determined that the sauce is bacteriostatic at lower concentrations and bactericidal at higher concentrations and that Bacillus subtilis was more sensitive to casareep than Escherichia coli.
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