molecular understanding of three-dimensional (3d) peptide: mhc models require both basic knowledge of computational modeling and skilled visual perception, which are not possessed by all students. the present model aims to simulate mhc molecular structure with the hands and make a profound impression on the students.

Interference with microtubule polymerization results in cell cycle arrest leading to cell death. Colchicine is a well-known microtubule polymerization inhibitor which does so by binding to a specific site on tubulin. A set of 3',4'-bis (substituted phenyl)-4'H-spiro[indene-2,5'-isoxazol]-1(3H)-one derivatives with known antiproliferative activities were evaluated for their tubulin binding modes...

Interference with microtubule polymerization results in cell cycle arrest leading to cell death. Colchicine is a well-known microtubule polymerization inhibitor which does so by binding to a specific site on tubulin. A set of 3',4'-bis (substituted phenyl)-4'H-spiro[indene-2,5'-isoxazol]-1(3H)-one derivatives with known antiproliferative activities were evaluated for their tubulin binding modes...

AcrAB-TolC is the major efflux protein complex in Escherichia coli extruding a vast variety of antimicrobial agents from the cell. The inner membrane component AcrB is a homotrimer, and it has been postulated that the monomers cycle consecutively through three conformational stages designated loose (L), tight (T), and open (O) in a concerted fashion. Binding of drugs has been shown at a peripla...

Using as a template the crystal structure of SARS-CoV-2 main protease, we developed pharmacophore model functional centers protease inhibitor-binding pocket. With this model, conducted data mining conformational database FDA-approved drugs. This search brought 64 compounds that can be potential inhibitors protease. The conformations these undergone 3D fingerprint similarity clusterization. Then...

Peptide binding to class II MHC protein is commonly viewed as a combination of discrete anchor residue preferences for pockets 1, 4, 6/7, and 9. However, previous studies have suggested cooperative effects during the peptide binding process. Investigation of the DRB1*0901 binding motif demonstrated a clear interaction between peptide binding pockets 6 and 9. In agreement with prior studies, poc...

interference with microtubule polymerization results in cell cycle arrest leading to cell death. colchicine is a well-known microtubule polymerization inhibitor which does so by binding to a specific site on tubulin. a set of 3',4'-bis (substituted phenyl)-4'h-spiro[indene-2,5'-isoxazol]-1(3h)-one derivatives with known antiproliferative activities were evaluated for their t...

Conformations and electronic properties of a series of imidazobenzodiazepines are investigated by AM1 semi-empirical quantum mechanics method. It is shown that substitution of Cl in position 7 instead of 8, changes the geometry of the seven membered lactam ring; this may put the N5 nitrogen in a better positon to act as a hydrogen bond acceptor, and the phenyl ring in position 6 is probably...

Inhibiting antibodies targeting receptor-binding pockets in proteins is a major focus in the development of vaccines and in antibody-based therapeutic strategies. Here, by using a common mannose-specific fimbrial adhesin of Escherichia coli, FimH, we demonstrate that locking the adhesin in a low-binding conformation induces the production of binding pocket-specific, adhesion-inhibiting antibodi...