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Cited by 6 publications
(10 citation statements)
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“…The docking results showed that as the hydrophobicity increases in the tested compounds the score will decrease. The compounds bound variably to the region located between H10, H11 and H12 helices of TEM-1, indicating that the pocket is mostly hydrophobic in nature 19 , and the residue participated in the binding with our compounds were almost the same as those combined with the standard inhibitors (clavulanic acid and sulbactam). In general these compounds were disposed the absence of the N-H (NH2 group) bond stretching at 3272 cm -1 of the sulphathiazol and appearance of absorption bond at 1580-1590 cm -1 related to the C=N bond stretching which indicating the formation of Schiff base.…”
Section: Results and Discussion: Molecular Docking Study For Standard Inhibitorsmentioning
confidence: 85%
“…The docking results showed that as the hydrophobicity increases in the tested compounds the score will decrease. The compounds bound variably to the region located between H10, H11 and H12 helices of TEM-1, indicating that the pocket is mostly hydrophobic in nature 19 , and the residue participated in the binding with our compounds were almost the same as those combined with the standard inhibitors (clavulanic acid and sulbactam). In general these compounds were disposed the absence of the N-H (NH2 group) bond stretching at 3272 cm -1 of the sulphathiazol and appearance of absorption bond at 1580-1590 cm -1 related to the C=N bond stretching which indicating the formation of Schiff base.…”
Section: Results and Discussion: Molecular Docking Study For Standard Inhibitorsmentioning
confidence: 85%
“…The difference of the apo state distribution from both reactant and product states also sheds light on these TEM-1 functional states. Helix 11 (residues 219–226) and 12 (residues 272–288) were proposed as an allosteric site with 3–7 Å shift in helix 11 and 1–3 Å shift in helix 12 comparing to the apo structure (Horn and Shoichet, 2004; Avci et al, 2018). The significant conformational change of residues 213–220 as a turn and random coil structure adjacent to helix 11 could be coupled with the allosteric function residing in this region.…”
Section: Discussionmentioning
confidence: 99%
“…The allosteric site helixes 11 and 12 were also proposed as a cryptic pocket formation of TEM-1 (Oleinikovas et al, 2016). In addition, the residues P226-W229-P252 were identified as a PWP triad to stabilize the helix 10 region (Avci et al, 2016, 2018).…”
Section: Introductionmentioning
confidence: 99%
“…Every ligand was docked against the receptor using HTVS, which results in a single posture. About half of all plant-derived chemicals were shifted from HTVS to SP, reducing the number of false positives [ 69 , 70 ]. Here, 1-(4-{5-[(piperidin-4-yl)methoxy]-3-[4-(1 H -pyrazol-4-yl)phenyl]pyrazin-2-yl}phenyl)methanamine was used a control ligand molecules [ 71 ].…”
Section: Methodsmentioning
confidence: 99%