Molecular docking process was performed to investigate the interactions between the synthesized compounds and human epidermal growth factor protein kinase domain EGFR (PDB ID:1M17) and cyclin-dependent kinase-2 CDK2 (PDB ID:3IG7) proteins. HOMO LUMO orbital energy analysis, quantum chemical calculations were made and the bioactivity parameters of the compounds were evaluated. NiII and CuII complexes of the L1H2 L2H2 and L3H2, ligands showed higher binding affinity to EGFR and CDK2. Especially, [Cu(L1H)2] and [Cu(L2H)2] complexes can be suggested as hit compounds against CDK2 and EGFR, respectively. These were supported by the inhibition constant values which were the lowest when compared to others. L1H2 L2H2 and L3H2, ligands had the lowest binding energy values when compared to metal complexes. Also, [Cu(L2H)2] complex had a high binding energy value against EGFR. [Ni(L2H)2] and [Cu(L2H)2] complexes with EGFR had the highest LE and FQ values and these were found to be in the recommended range. Furthermore, [Cu(L3H)2] had an acceptable FQ value however its LE value was out of range. Besides, [Cu(L2H)2] had a potent and sufficient electrophile ability (acceptor) among other compounds. In conclusion, these compounds may be suitable compounds for further analysis in anti-cancer drug development with low toxic and targeted properties.
In this work, we reach the equations of motion of Morris–Thorne wormhole geometry by means of the Einstein Field Equations and Klein–Gordon Equation of Scalar–Tensor Theory. We discuss the anisotropic matter energy distribution. We determine a relation between the radial and the transverse pressures. Hence, we express the anisotropic energy–momentum tensor in terms of one pressure class, by means of that relation. Besides that, we check the isotropic case and show that there is no traversable wormhole (WH), in the zero redshift function situation, if the energy–momentum distribution of the universe is isotropic. In addition, we represent the conditions in order that the Null Energy Condition (NEC) is satisfied in the zero redshift function case, for anisotropic distribution. We also propose a special class of traversable WH shape functions. We will be calling the WHs corresponding to that class of functions as the Yukawa Type WHs. We expressed the NEC for those WHs particularly. Furthermore, we determine the radial and the transverse pressures in zero redshift function situation.
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